                      :-) GROMACS - gmx mdrun, 2019.6 (-:

                            GROMACS is written by:
     Emile Apol      Rossen Apostolov      Paul Bauer     Herman J.C. Berendsen
    Par Bjelkmar      Christian Blau   Viacheslav Bolnykh     Kevin Boyd    
 Aldert van Buuren   Rudi van Drunen     Anton Feenstra       Alan Gray     
  Gerrit Groenhof     Anca Hamuraru    Vincent Hindriksen  M. Eric Irrgang  
  Aleksei Iupinov   Christoph Junghans     Joe Jordan     Dimitrios Karkoulis
    Peter Kasson        Jiri Kraus      Carsten Kutzner      Per Larsson    
  Justin A. Lemkul    Viveca Lindahl    Magnus Lundborg     Erik Marklund   
    Pascal Merz     Pieter Meulenhoff    Teemu Murtola       Szilard Pall   
    Sander Pronk      Roland Schulz      Michael Shirts    Alexey Shvetsov  
   Alfons Sijbers     Peter Tieleman      Jon Vincent      Teemu Virolainen 
 Christian Wennberg    Maarten Wolf   
                           and the project leaders:
        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel

Copyright (c) 1991-2000, University of Groningen, The Netherlands.
Copyright (c) 2001-2018, The GROMACS development team at
Uppsala University, Stockholm University and
the Royal Institute of Technology, Sweden.
check out http://www.gromacs.org for more information.

GROMACS is free software; you can redistribute it and/or modify it
under the terms of the GNU Lesser General Public License
as published by the Free Software Foundation; either version 2.1
of the License, or (at your option) any later version.

GROMACS:      gmx mdrun, version 2019.6
Executable:   /usr/bin/gmx
Data prefix:  /usr
Working dir:  /mnt/5vl3-rs2/310k
Process ID:   528160
Command line:
  gmx mdrun -deffnm md_0_10 -v

GROMACS version:    2019.6
Precision:          single
Memory model:       64 bit
MPI library:        thread_mpi
OpenMP support:     enabled (GMX_OPENMP_MAX_THREADS = 64)
GPU support:        OpenCL
SIMD instructions:  SSE2
FFT library:        fftw-3.3.5-sse2-avx
RDTSCP usage:       disabled
TNG support:        enabled
Hwloc support:      hwloc-2.2.0
Tracing support:    disabled
C compiler:         /usr/bin/cc GNU 8.4.1
C compiler flags:    -msse2   -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection  -DNDEBUG -funroll-all-loops -fexcess-precision=fast  
C++ compiler:       /usr/bin/c++ GNU 8.4.1
C++ compiler flags:  -msse2   -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -std=c++11   -DNDEBUG -funroll-all-loops -fexcess-precision=fast  
OpenCL include dir: /usr/include
OpenCL library:     /usr/lib64/libOpenCL.so
OpenCL version:     2.2

NOTE: Detection of GPUs failed. The API reported:
      No valid OpenCL driver found
      GROMACS cannot run tasks on a GPU.

Running on 1 node with total 128 cores, 256 logical cores, 0 compatible GPUs
Hardware detected:
  CPU info:
    Vendor: AMD
    Brand:  AMD EPYC 7742 64-Core Processor                
    Family: 23   Model: 49   Stepping: 0
    Features: aes amd apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt lahf misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4a sse4.1 sse4.2 ssse3 x2apic
  Hardware topology: Full, with devices
    Sockets, cores, and logical processors:
      Socket  0: [   0 128] [   1 129] [   2 130] [   3 131] [   4 132] [   5 133] [   6 134] [   7 135] [   8 136] [   9 137] [  10 138] [  11 139] [  12 140] [  13 141] [  14 142] [  15 143] [  16 144] [  17 145] [  18 146] [  19 147] [  20 148] [  21 149] [  22 150] [  23 151] [  24 152] [  25 153] [  26 154] [  27 155] [  28 156] [  29 157] [  30 158] [  31 159] [  32 160] [  33 161] [  34 162] [  35 163] [  36 164] [  37 165] [  38 166] [  39 167] [  40 168] [  41 169] [  42 170] [  43 171] [  44 172] [  45 173] [  46 174] [  47 175] [  48 176] [  49 177] [  50 178] [  51 179] [  52 180] [  53 181] [  54 182] [  55 183] [  56 184] [  57 185] [  58 186] [  59 187] [  60 188] [  61 189] [  62 190] [  63 191]
      Socket  1: [  64 192] [  65 193] [  66 194] [  67 195] [  68 196] [  69 197] [  70 198] [  71 199] [  72 200] [  73 201] [  74 202] [  75 203] [  76 204] [  77 205] [  78 206] [  79 207] [  80 208] [  81 209] [  82 210] [  83 211] [  84 212] [  85 213] [  86 214] [  87 215] [  88 216] [  89 217] [  90 218] [  91 219] [  92 220] [  93 221] [  94 222] [  95 223] [  96 224] [  97 225] [  98 226] [  99 227] [ 100 228] [ 101 229] [ 102 230] [ 103 231] [ 104 232] [ 105 233] [ 106 234] [ 107 235] [ 108 236] [ 109 237] [ 110 238] [ 111 239] [ 112 240] [ 113 241] [ 114 242] [ 115 243] [ 116 244] [ 117 245] [ 118 246] [ 119 247] [ 120 248] [ 121 249] [ 122 250] [ 123 251] [ 124 252] [ 125 253] [ 126 254] [ 127 255]
    Numa nodes:
      Node  0 (1068827996160 bytes mem):   0 128   1 129   2 130   3 131   4 132   5 133   6 134   7 135   8 136   9 137  10 138  11 139  12 140  13 141  14 142  15 143  16 144  17 145  18 146  19 147  20 148  21 149  22 150  23 151  24 152  25 153  26 154  27 155  28 156  29 157  30 158  31 159  32 160  33 161  34 162  35 163  36 164  37 165  38 166  39 167  40 168  41 169  42 170  43 171  44 172  45 173  46 174  47 175  48 176  49 177  50 178  51 179  52 180  53 181  54 182  55 183  56 184  57 185  58 186  59 187  60 188  61 189  62 190  63 191
      Node  1 (1082287484928 bytes mem):  64 192  65 193  66 194  67 195  68 196  69 197  70 198  71 199  72 200  73 201  74 202  75 203  76 204  77 205  78 206  79 207  80 208  81 209  82 210  83 211  84 212  85 213  86 214  87 215  88 216  89 217  90 218  91 219  92 220  93 221  94 222  95 223  96 224  97 225  98 226  99 227 100 228 101 229 102 230 103 231 104 232 105 233 106 234 107 235 108 236 109 237 110 238 111 239 112 240 113 241 114 242 115 243 116 244 117 245 118 246 119 247 120 248 121 249 122 250 123 251 124 252 125 253 126 254 127 255
      Latency:
               0     1
         0  1.00  3.20
         1  3.20  1.00
    Caches:
      L1: 32768 bytes, linesize 64 bytes, assoc. 8, shared 2 ways
      L2: 524288 bytes, linesize 64 bytes, assoc. 8, shared 2 ways
      L3: 16777216 bytes, linesize 64 bytes, assoc. 16, shared 8 ways
    PCI devices:
      0000:23:00.0  Id: 1022:7901  Class: 0x0106  Numa: 0
      0000:24:00.0  Id: 1022:7901  Class: 0x0106  Numa: 0
      0000:41:00.0  Id: 15b3:1019  Class: 0x0200  Numa: 0
      0000:41:00.1  Id: 15b3:1019  Class: 0x0200  Numa: 0
      0000:44:00.0  Id: 1022:7901  Class: 0x0106  Numa: 0
      0000:45:00.0  Id: 1022:7901  Class: 0x0106  Numa: 0
      0000:62:00.0  Id: 102b:0522  Class: 0x0300  Numa: 0
      0000:a3:00.0  Id: 1022:7901  Class: 0x0106  Numa: 1
      0000:a4:00.0  Id: 1022:7901  Class: 0x0106  Numa: 1
      0000:c3:00.0  Id: 1022:7901  Class: 0x0106  Numa: 1
      0000:c4:00.0  Id: 1022:7901  Class: 0x0106  Numa: 1

Highest SIMD level requested by all nodes in run: AVX2_256
SIMD instructions selected at compile time:       SSE2
This program was compiled for different hardware than you are running on,
which could influence performance.

The current CPU can measure timings more accurately than the code in
gmx mdrun was configured to use. This might affect your simulation
speed as accurate timings are needed for load-balancing.
Please consider rebuilding gmx mdrun with the GMX_USE_RDTSCP=ON CMake option.

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E.
Lindahl
GROMACS: High performance molecular simulations through multi-level
parallelism from laptops to supercomputers
SoftwareX 1 (2015) pp. 19-25
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl
Tackling Exascale Software Challenges in Molecular Dynamics Simulations with
GROMACS
In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R.
Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl
GROMACS 4.5: a high-throughput and highly parallel open source molecular
simulation toolkit
Bioinformatics 29 (2013) pp. 845-54
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl
GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable
molecular simulation
J. Chem. Theory Comput. 4 (2008) pp. 435-447
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C.
Berendsen
GROMACS: Fast, Flexible and Free
J. Comp. Chem. 26 (2005) pp. 1701-1719
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
E. Lindahl and B. Hess and D. van der Spoel
GROMACS 3.0: A package for molecular simulation and trajectory analysis
J. Mol. Mod. 7 (2001) pp. 306-317
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
H. J. C. Berendsen, D. van der Spoel and R. van Drunen
GROMACS: A message-passing parallel molecular dynamics implementation
Comp. Phys. Comm. 91 (1995) pp. 43-56
-------- -------- --- Thank You --- -------- --------


++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++
https://doi.org/10.5281/zenodo.3685922
-------- -------- --- Thank You --- -------- --------

Input Parameters:
   integrator                     = md
   tinit                          = 0
   dt                             = 0.002
   nsteps                         = 50000000
   init-step                      = 0
   simulation-part                = 1
   comm-mode                      = Linear
   nstcomm                        = 100
   bd-fric                        = 0
   ld-seed                        = -1891176832
   emtol                          = 10
   emstep                         = 0.01
   niter                          = 20
   fcstep                         = 0
   nstcgsteep                     = 1000
   nbfgscorr                      = 10
   rtpi                           = 0.05
   nstxout                        = 0
   nstvout                        = 0
   nstfout                        = 0
   nstlog                         = 5000
   nstcalcenergy                  = 100
   nstenergy                      = 5000
   nstxout-compressed             = 5000
   compressed-x-precision         = 1000
   cutoff-scheme                  = Verlet
   nstlist                        = 10
   ns-type                        = Grid
   pbc                            = xyz
   periodic-molecules             = false
   verlet-buffer-tolerance        = 0.005
   rlist                          = 1
   coulombtype                    = PME
   coulomb-modifier               = Potential-shift
   rcoulomb-switch                = 0
   rcoulomb                       = 1
   epsilon-r                      = 1
   epsilon-rf                     = inf
   vdw-type                       = Cut-off
   vdw-modifier                   = Potential-shift
   rvdw-switch                    = 0
   rvdw                           = 1
   DispCorr                       = EnerPres
   table-extension                = 1
   fourierspacing                 = 0.16
   fourier-nx                     = 100
   fourier-ny                     = 100
   fourier-nz                     = 100
   pme-order                      = 4
   ewald-rtol                     = 1e-05
   ewald-rtol-lj                  = 0.001
   lj-pme-comb-rule               = Geometric
   ewald-geometry                 = 0
   epsilon-surface                = 0
   tcoupl                         = V-rescale
   nsttcouple                     = 10
   nh-chain-length                = 0
   print-nose-hoover-chain-variables = false
   pcoupl                         = Parrinello-Rahman
   pcoupltype                     = Isotropic
   nstpcouple                     = 10
   tau-p                          = 2
   compressibility (3x3):
      compressibility[    0]={ 4.50000e-05,  0.00000e+00,  0.00000e+00}
      compressibility[    1]={ 0.00000e+00,  4.50000e-05,  0.00000e+00}
      compressibility[    2]={ 0.00000e+00,  0.00000e+00,  4.50000e-05}
   ref-p (3x3):
      ref-p[    0]={ 1.00000e+00,  0.00000e+00,  0.00000e+00}
      ref-p[    1]={ 0.00000e+00,  1.00000e+00,  0.00000e+00}
      ref-p[    2]={ 0.00000e+00,  0.00000e+00,  1.00000e+00}
   refcoord-scaling               = No
   posres-com (3):
      posres-com[0]= 0.00000e+00
      posres-com[1]= 0.00000e+00
      posres-com[2]= 0.00000e+00
   posres-comB (3):
      posres-comB[0]= 0.00000e+00
      posres-comB[1]= 0.00000e+00
      posres-comB[2]= 0.00000e+00
   QMMM                           = false
   QMconstraints                  = 0
   QMMMscheme                     = 0
   MMChargeScaleFactor            = 1
qm-opts:
   ngQM                           = 0
   constraint-algorithm           = Lincs
   continuation                   = true
   Shake-SOR                      = false
   shake-tol                      = 0.0001
   lincs-order                    = 4
   lincs-iter                     = 1
   lincs-warnangle                = 30
   nwall                          = 0
   wall-type                      = 9-3
   wall-r-linpot                  = -1
   wall-atomtype[0]               = -1
   wall-atomtype[1]               = -1
   wall-density[0]                = 0
   wall-density[1]                = 0
   wall-ewald-zfac                = 3
   pull                           = false
   awh                            = false
   rotation                       = false
   interactiveMD                  = false
   disre                          = No
   disre-weighting                = Conservative
   disre-mixed                    = false
   dr-fc                          = 1000
   dr-tau                         = 0
   nstdisreout                    = 100
   orire-fc                       = 0
   orire-tau                      = 0
   nstorireout                    = 100
   free-energy                    = no
   cos-acceleration               = 0
   deform (3x3):
      deform[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   simulated-tempering            = false
   swapcoords                     = no
   userint1                       = 0
   userint2                       = 0
   userint3                       = 0
   userint4                       = 0
   userreal1                      = 0
   userreal2                      = 0
   userreal3                      = 0
   userreal4                      = 0
   applied-forces:
     electric-field:
       x:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
       y:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
       z:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
grpopts:
   nrdf:     29316.8      531768
   ref-t:         310         310
   tau-t:         0.1         0.1
annealing:          No          No
annealing-npoints:           0           0
   acc:	           0           0           0
   nfreeze:           N           N           N
   energygrp-flags[  0]: 0

Changing nstlist from 10 to 50, rlist from 1 to 1.114


Initializing Domain Decomposition on 256 ranks
Dynamic load balancing: locked
Using update groups, nr 94560, average size 2.9 atoms, max. radius 0.139 nm
Minimum cell size due to atom displacement: 0.416 nm
Initial maximum distances in bonded interactions:
    two-body bonded interactions: 0.464 nm, LJ-14, atoms 10458 11390
  multi-body bonded interactions: 0.496 nm, CMAP Dih., atoms 4935 4947
Minimum cell size due to bonded interactions: 0.545 nm
Guess for relative PME load: 0.13
Will use 192 particle-particle and 64 PME only ranks
This is a guess, check the performance at the end of the log file
Using 64 separate PME ranks, as guessed by mdrun
Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25
Optimizing the DD grid for 192 cells with a minimum initial size of 0.682 nm
The maximum allowed number of cells is: X 19 Y 19 Z 16
Domain decomposition grid 8 x 8 x 3, separate PME ranks 64
PME domain decomposition: 8 x 8 x 1
Interleaving PP and PME ranks
This rank does only particle-particle work.
Domain decomposition rank 0, coordinates 0 0 0

The initial number of communication pulses is: X 1 Y 1 Z 1
The initial domain decomposition cell size is: X 1.62 nm Y 1.62 nm Z 3.74 nm

The maximum allowed distance for atom groups involved in interactions is:
                 non-bonded interactions           1.392 nm
(the following are initial values, they could change due to box deformation)
            two-body bonded interactions  (-rdd)   1.392 nm
          multi-body bonded interactions  (-rdd)   1.392 nm

When dynamic load balancing gets turned on, these settings will change to:
The maximum number of communication pulses is: X 2 Y 2 Z 2
The minimum size for domain decomposition cells is 1.059 nm
The requested allowed shrink of DD cells (option -dds) is: 0.80
The allowed shrink of domain decomposition cells is: X 0.65 Y 0.65 Z 0.28
The maximum allowed distance for atom groups involved in interactions is:
                 non-bonded interactions           1.392 nm
            two-body bonded interactions  (-rdd)   1.392 nm
          multi-body bonded interactions  (-rdd)   1.059 nm

Using 256 MPI threads
Using 1 OpenMP thread per tMPI thread

Pinning threads with an auto-selected logical core stride of 1
System total charge: 0.000
Will do PME sum in reciprocal space for electrostatic interactions.

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen 
A smooth particle mesh Ewald method
J. Chem. Phys. 103 (1995) pp. 8577-8592
-------- -------- --- Thank You --- -------- --------

Using a Gaussian width (1/beta) of 0.320163 nm for Ewald
Potential shift: LJ r^-12: -1.000e+00 r^-6: -1.000e+00, Ewald -1.000e-05
Initialized non-bonded Ewald correction tables, spacing: 9.33e-04 size: 1073

Long Range LJ corr.: <C6> 3.0979e-04
Generated table with 1056 data points for Ewald.
Tabscale = 500 points/nm
Generated table with 1056 data points for LJ6.
Tabscale = 500 points/nm
Generated table with 1056 data points for LJ12.
Tabscale = 500 points/nm
Generated table with 1056 data points for 1-4 COUL.
Tabscale = 500 points/nm
Generated table with 1056 data points for 1-4 LJ6.
Tabscale = 500 points/nm
Generated table with 1056 data points for 1-4 LJ12.
Tabscale = 500 points/nm

Using SIMD 4x4 nonbonded short-range kernels

Using a dual 4x4 pair-list setup updated with dynamic pruning:
  outer list: updated every 50 steps, buffer 0.114 nm, rlist 1.114 nm
  inner list: updated every 12 steps, buffer 0.002 nm, rlist 1.002 nm
At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be:
  outer list: updated every 50 steps, buffer 0.244 nm, rlist 1.244 nm
  inner list: updated every 12 steps, buffer 0.048 nm, rlist 1.048 nm

Using Lorentz-Berthelot Lennard-Jones combination rule


Initializing LINear Constraint Solver

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije
LINCS: A Linear Constraint Solver for molecular simulations
J. Comp. Chem. 18 (1997) pp. 1463-1472
-------- -------- --- Thank You --- -------- --------

The number of constraints is 5762

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Miyamoto and P. A. Kollman
SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid
Water Models
J. Comp. Chem. 13 (1992) pp. 952-962
-------- -------- --- Thank You --- -------- --------


Linking all bonded interactions to atoms


Intra-simulation communication will occur every 10 steps.
Center of mass motion removal mode is Linear
We have the following groups for center of mass motion removal:
  0:  rest

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
G. Bussi, D. Donadio and M. Parrinello
Canonical sampling through velocity rescaling
J. Chem. Phys. 126 (2007) pp. 014101
-------- -------- --- Thank You --- -------- --------

There are: 277578 Atoms
Atom distribution over 192 domains: av 1445 stddev 57 min 1371 max 1574

Started mdrun on rank 0 Tue Jan 31 08:40:39 2023

           Step           Time
              0        0.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41585e+03    2.62153e+04    1.80787e+04    1.58844e+03   -3.64412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.40295e+03    1.57828e+05    6.15317e+05   -3.52279e+04   -4.52470e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51182e+04   -3.70161e+06    7.23471e+05   -2.97814e+06   -2.97796e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10162e+02   -2.06613e+02    1.09209e+02    4.57447e-06


DD  step 49 load imb.: force 11.5%  pme mesh/force 1.400

step 150 Turning on dynamic load balancing, because the performance loss due to load imbalance is 8.1 %.

DD  step 4999  vol min/aver 0.649  load imb.: force  4.1%  pme mesh/force 0.602
           Step           Time
           5000       10.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55455e+03    2.67623e+04    1.83214e+04    1.58126e+03   -3.93134e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06502e+03    1.57507e+05    6.13986e+05   -3.51776e+04   -4.51929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49913e+04   -3.69763e+06    7.25092e+05   -2.97254e+06   -2.97717e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10857e+02   -2.06023e+02    1.89816e+01    4.48674e-06


DD  step 9999  vol min/aver 0.631  load imb.: force  3.8%  pme mesh/force 0.607
           Step           Time
          10000       20.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76076e+03    2.73327e+04    1.81119e+04    1.59246e+03   -3.83522e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96582e+03    1.56772e+05    6.13483e+05   -3.50944e+04   -4.51520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.53141e+04   -3.69380e+06    7.23180e+05   -2.97062e+06   -2.97627e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10037e+02   -2.05051e+02   -5.64668e+00    4.64192e-06


DD  step 14999  vol min/aver 0.649  load imb.: force  4.1%  pme mesh/force 0.617
           Step           Time
          15000       30.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63249e+03    2.68402e+04    1.82490e+04    1.54981e+03   -3.92459e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11610e+03    1.57519e+05    6.12674e+05   -3.51745e+04   -4.51717e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49077e+04   -3.69678e+06    7.22321e+05   -2.97446e+06   -2.97541e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09669e+02   -2.05987e+02   -3.71907e+00    4.68527e-06


DD  step 19999  vol min/aver 0.647  load imb.: force  4.1%  pme mesh/force 0.624
           Step           Time
          20000       40.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55433e+03    2.67405e+04    1.82205e+04    1.57560e+03   -3.81811e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05817e+03    1.57264e+05    6.12147e+05   -3.51153e+04   -4.51952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49891e+04   -3.69990e+06    7.24740e+05   -2.97516e+06   -2.97458e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10706e+02   -2.05295e+02   -6.23013e+01    4.54418e-06


DD  step 24999  vol min/aver 0.644  load imb.: force  3.5%  pme mesh/force 0.621
           Step           Time
          25000       50.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41591e+03    2.67263e+04    1.84694e+04    1.63332e+03   -4.02965e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13608e+03    1.56635e+05    6.13610e+05   -3.52187e+04   -4.52026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48129e+04   -3.70007e+06    7.24005e+05   -2.97607e+06   -2.97377e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10391e+02   -2.06504e+02    2.47998e+01    4.66912e-06


DD  step 29999  vol min/aver 0.640  load imb.: force  3.0%  pme mesh/force 0.603
           Step           Time
          30000       60.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70060e+03    2.64383e+04    1.80406e+04    1.63266e+03   -4.00942e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.31204e+03    1.56937e+05    6.15894e+05   -3.51832e+04   -4.52115e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51891e+04   -3.69820e+06    7.22008e+05   -2.97619e+06   -2.97288e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09535e+02   -2.06089e+02    6.12310e+01    4.65020e-06


DD  step 34999  vol min/aver 0.668  load imb.: force  3.8%  pme mesh/force 0.613
           Step           Time
          35000       70.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70596e+03    2.70057e+04    1.79554e+04    1.64581e+03   -3.79817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26700e+03    1.56610e+05    6.12834e+05   -3.51637e+04   -4.51697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49792e+04   -3.69693e+06    7.18142e+05   -2.97879e+06   -2.97197e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.07877e+02   -2.05861e+02   -7.45300e-01    4.41486e-06


DD  step 39999  vol min/aver 0.641  load imb.: force  5.2%  pme mesh/force 0.641
           Step           Time
          40000       80.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54779e+03    2.64377e+04    1.81608e+04    1.63231e+03   -3.80847e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13412e+03    1.56936e+05    6.10376e+05   -3.51940e+04   -4.51839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50666e+04   -3.70110e+06    7.22140e+05   -2.97896e+06   -2.97119e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09591e+02   -2.06215e+02   -2.16585e+01    4.61218e-06


DD  step 44999  vol min/aver 0.640  load imb.: force  3.4%  pme mesh/force 0.632
           Step           Time
          45000       90.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54050e+03    2.64632e+04    1.79682e+04    1.56515e+03   -3.93765e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14888e+03    1.57140e+05    6.12746e+05   -3.51381e+04   -4.51806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49566e+04   -3.69861e+06    7.22748e+05   -2.97586e+06   -2.97037e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09852e+02   -2.05561e+02   -3.34777e+01    4.48586e-06


DD  step 49999  vol min/aver 0.651  load imb.: force  5.3%  pme mesh/force 0.655
           Step           Time
          50000      100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55358e+03    2.67956e+04    1.79987e+04    1.59115e+03   -3.86199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23799e+03    1.56484e+05    6.13323e+05   -3.51745e+04   -4.51856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50140e+04   -3.69860e+06    7.26079e+05   -2.97252e+06   -2.96953e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11280e+02   -2.05987e+02    2.20989e+01    4.61346e-06


DD  step 54999  vol min/aver 0.642  load imb.: force  3.8%  pme mesh/force 0.619
           Step           Time
          55000      110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50442e+03    2.68855e+04    1.81057e+04    1.65709e+03   -4.08487e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21173e+03    1.56835e+05    6.11593e+05   -3.51724e+04   -4.51676e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51264e+04   -3.69810e+06    7.23770e+05   -2.97433e+06   -2.96861e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10290e+02   -2.05962e+02    3.14140e+01    4.53516e-06


DD  step 59999  vol min/aver 0.628  load imb.: force  4.0%  pme mesh/force 0.624
           Step           Time
          60000      120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37836e+03    2.68727e+04    1.81899e+04    1.63370e+03   -3.83690e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01631e+03    1.56933e+05    6.15124e+05   -3.51826e+04   -4.51936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49021e+04   -3.69733e+06    7.22909e+05   -2.97442e+06   -2.96775e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09921e+02   -2.06082e+02    6.71379e+01    4.53983e-06


DD  step 64999  vol min/aver 0.659  load imb.: force  4.2%  pme mesh/force 0.622
           Step           Time
          65000      130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74099e+03    2.68113e+04    1.81674e+04    1.65588e+03   -3.92774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10658e+03    1.56857e+05    6.10080e+05   -3.51851e+04   -4.51500e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50613e+04   -3.69763e+06    7.21781e+05   -2.97585e+06   -2.96690e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09437e+02   -2.06111e+02   -5.66121e+01    4.61975e-06


DD  step 69999  vol min/aver 0.646  load imb.: force  4.6%  pme mesh/force 0.621
           Step           Time
          70000      140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67200e+03    2.65101e+04    1.79732e+04    1.55577e+03   -3.94251e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09073e+03    1.57187e+05    6.11941e+05   -3.52042e+04   -4.51952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47086e+04   -3.70103e+06    7.23319e+05   -2.97771e+06   -2.96612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10097e+02   -2.06335e+02   -2.64566e+01    4.50506e-06


DD  step 74999  vol min/aver 0.632  load imb.: force  5.3%  pme mesh/force 0.629
           Step           Time
          75000      150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33633e+03    2.67900e+04    1.81770e+04    1.61587e+03   -3.78044e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30142e+03    1.57218e+05    6.15082e+05   -3.51659e+04   -4.52179e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51492e+04   -3.69907e+06    7.22740e+05   -2.97633e+06   -2.96525e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09848e+02   -2.05886e+02    6.05254e+01    4.51405e-06


DD  step 79999  vol min/aver 0.657  load imb.: force  3.8%  pme mesh/force 0.617
           Step           Time
          80000      160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48913e+03    2.63714e+04    1.82352e+04    1.68280e+03   -3.88298e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23451e+03    1.57539e+05    6.11523e+05   -3.51413e+04   -4.51941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48845e+04   -3.70047e+06    7.20813e+05   -2.97966e+06   -2.96438e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09022e+02   -2.05599e+02   -4.36139e+01    4.52762e-06


DD  step 84999  vol min/aver 0.651  load imb.: force  4.3%  pme mesh/force 0.625
           Step           Time
          85000      170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61667e+03    2.72389e+04    1.81209e+04    1.57156e+03   -3.85171e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01883e+03    1.57356e+05    6.14505e+05   -3.51809e+04   -4.52212e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49678e+04   -3.69976e+06    7.24412e+05   -2.97534e+06   -2.96346e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10565e+02   -2.06062e+02   -5.95161e+00    4.45131e-06


DD  step 89999  vol min/aver 0.630  load imb.: force  4.5%  pme mesh/force 0.629
           Step           Time
          90000      180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64042e+03    2.67506e+04    1.80785e+04    1.61341e+03   -3.88388e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.36362e+03    1.57029e+05    6.10913e+05   -3.51762e+04   -4.51626e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50315e+04   -3.69790e+06    7.23999e+05   -2.97390e+06   -2.96266e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10388e+02   -2.06007e+02    1.91172e+01    4.59179e-06


DD  step 94999  vol min/aver 0.627  load imb.: force  3.6%  pme mesh/force 0.648
           Step           Time
          95000      190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72948e+03    2.69095e+04    1.83034e+04    1.59392e+03   -3.88024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19867e+03    1.57235e+05    6.13669e+05   -3.51521e+04   -4.51347e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48681e+04   -3.69199e+06    7.26322e+05   -2.96567e+06   -2.96176e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11384e+02   -2.05725e+02    8.62750e+01    4.62182e-06


DD  step 99999  vol min/aver 0.622  load imb.: force  3.8%  pme mesh/force 0.637
           Step           Time
         100000      200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52782e+03    2.64083e+04    1.81840e+04    1.61275e+03   -3.96320e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18311e+03    1.57505e+05    6.10220e+05   -3.51241e+04   -4.51165e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51551e+04   -3.69394e+06    7.22129e+05   -2.97182e+06   -2.96096e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09587e+02   -2.05397e+02   -4.38354e+01    4.56681e-06


DD  step 104999  vol min/aver 0.633  load imb.: force  3.9%  pme mesh/force 0.645
           Step           Time
         105000      210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59673e+03    2.63890e+04    1.83200e+04    1.69883e+03   -4.02386e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16899e+03    1.57391e+05    6.13704e+05   -3.52001e+04   -4.51608e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52550e+04   -3.69478e+06    7.23263e+05   -2.97152e+06   -2.96009e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10073e+02   -2.06287e+02    4.22085e+01    4.53462e-06


DD  step 109999  vol min/aver 0.623  load imb.: force  4.7%  pme mesh/force 0.636
           Step           Time
         110000      220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53748e+03    2.70456e+04    1.81395e+04    1.55366e+03   -3.84782e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12942e+03    1.57090e+05    6.12440e+05   -3.52233e+04   -4.51949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48289e+04   -3.69979e+06    7.24795e+05   -2.97500e+06   -2.95923e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10729e+02   -2.06558e+02   -1.15356e+01    4.47251e-06


DD  step 114999  vol min/aver 0.618  load imb.: force  4.6%  pme mesh/force 0.639
           Step           Time
         115000      230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56944e+03    2.69594e+04    1.80397e+04    1.62841e+03   -3.94177e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02970e+03    1.57003e+05    6.13491e+05   -3.51160e+04   -4.51867e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52003e+04   -3.69781e+06    7.22609e+05   -2.97520e+06   -2.95841e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09792e+02   -2.05303e+02   -3.53092e+01    4.57143e-06


DD  step 119999  vol min/aver 0.637  load imb.: force  4.0%  pme mesh/force 0.625
           Step           Time
         120000      240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63068e+03    2.65390e+04    1.84247e+04    1.58692e+03   -3.94653e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04513e+03    1.57197e+05    6.09551e+05   -3.51322e+04   -4.51412e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50404e+04   -3.69718e+06    7.19427e+05   -2.97776e+06   -2.95757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08428e+02   -2.05493e+02   -8.38160e+01    4.63941e-06


DD  step 124999  vol min/aver 0.636  load imb.: force  3.5%  pme mesh/force 0.641
           Step           Time
         125000      250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62412e+03    2.68648e+04    1.81594e+04    1.62813e+03   -4.06227e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00997e+03    1.57356e+05    6.10470e+05   -3.51971e+04   -4.51652e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51622e+04   -3.69850e+06    7.21228e+05   -2.97728e+06   -2.95674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09200e+02   -2.06252e+02   -6.40379e+01    4.57273e-06


DD  step 129999  vol min/aver 0.625  load imb.: force  3.9%  pme mesh/force 0.613
           Step           Time
         130000      260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47759e+03    2.67666e+04    1.80878e+04    1.70173e+03   -3.87468e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18314e+03    1.57141e+05    6.11555e+05   -3.51817e+04   -4.51728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48471e+04   -3.69858e+06    7.23732e+05   -2.97484e+06   -2.95590e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10274e+02   -2.06071e+02    2.39468e+01    4.65374e-06


DD  step 134999  vol min/aver 0.642  load imb.: force  4.6%  pme mesh/force 0.624
           Step           Time
         135000      270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61020e+03    2.69528e+04    1.81574e+04    1.59475e+03   -3.92641e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99774e+03    1.56867e+05    6.12823e+05   -3.50928e+04   -4.51649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49604e+04   -3.69655e+06    7.24120e+05   -2.97243e+06   -2.95501e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10440e+02   -2.05032e+02   -4.16765e+01    4.60899e-06


DD  step 139999  vol min/aver 0.648  load imb.: force  4.1%  pme mesh/force 0.628
           Step           Time
         140000      280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51226e+03    2.65358e+04    1.80741e+04    1.55889e+03   -3.88385e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22174e+03    1.57593e+05    6.12842e+05   -3.51929e+04   -4.52119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49539e+04   -3.70098e+06    7.21872e+05   -2.97910e+06   -2.95415e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09476e+02   -2.06202e+02    9.02888e+00    4.56353e-06


DD  step 144999  vol min/aver 0.624  load imb.: force  4.4%  pme mesh/force 0.615
           Step           Time
         145000      290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.84325e+03    2.66661e+04    1.82168e+04    1.61663e+03   -4.00085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02997e+03    1.56256e+05    6.10078e+05   -3.51823e+04   -4.51709e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50838e+04   -3.70048e+06    7.23437e+05   -2.97704e+06   -2.95334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10147e+02   -2.06078e+02   -4.98678e+01    4.69182e-06


DD  step 149999  vol min/aver 0.622  load imb.: force  4.0%  pme mesh/force 0.607
           Step           Time
         150000      300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65736e+03    2.66424e+04    1.80861e+04    1.53080e+03   -3.94333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14676e+03    1.56348e+05    6.12871e+05   -3.52035e+04   -4.51978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48071e+04   -3.70083e+06    7.21974e+05   -2.97886e+06   -2.95247e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09520e+02   -2.06326e+02   -3.13568e+01    4.51452e-06


DD  step 154999  vol min/aver 0.650  load imb.: force  3.3%  pme mesh/force 0.611
           Step           Time
         155000      310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45556e+03    2.67506e+04    1.82410e+04    1.62262e+03   -3.95898e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00290e+03    1.56412e+05    6.16148e+05   -3.51693e+04   -4.52274e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50361e+04   -3.70020e+06    7.22255e+05   -2.97795e+06   -2.95163e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09641e+02   -2.05927e+02    5.29766e+01    4.53108e-06


DD  step 159999  vol min/aver 0.652  load imb.: force  4.4%  pme mesh/force 0.609
           Step           Time
         160000      320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74121e+03    2.67597e+04    1.81860e+04    1.69436e+03   -4.07324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13454e+03    1.57473e+05    6.07407e+05   -3.52289e+04   -4.51273e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47483e+04   -3.69789e+06    7.21874e+05   -2.97602e+06   -2.95074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09477e+02   -2.06624e+02   -8.49925e+01    4.53926e-06


DD  step 164999  vol min/aver 0.653  load imb.: force  3.6%  pme mesh/force 0.613
           Step           Time
         165000      330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.83023e+03    2.64289e+04    1.82522e+04    1.71915e+03   -3.93899e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20510e+03    1.56794e+05    6.13254e+05   -3.51878e+04   -4.51921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50148e+04   -3.69883e+06    7.23514e+05   -2.97532e+06   -2.94989e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10180e+02   -2.06143e+02    2.48500e+01    4.54892e-06


DD  step 169999  vol min/aver 0.636  load imb.: force  4.2%  pme mesh/force 0.609
           Step           Time
         170000      340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42324e+03    2.63147e+04    1.81637e+04    1.68745e+03   -4.06617e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09587e+03    1.57173e+05    6.12748e+05   -3.51684e+04   -4.52065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50749e+04   -3.70120e+06    7.23172e+05   -2.97803e+06   -2.94908e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10034e+02   -2.05915e+02   -3.43439e+00    4.58527e-06


DD  step 174999  vol min/aver 0.622  load imb.: force  4.7%  pme mesh/force 0.633
           Step           Time
         175000      350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69459e+03    2.63497e+04    1.80485e+04    1.68076e+03   -3.89346e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08014e+03    1.57287e+05    6.14663e+05   -3.51386e+04   -4.52265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45963e+04   -3.70128e+06    7.22653e+05   -2.97863e+06   -2.94820e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09811e+02   -2.05567e+02    1.14692e+01    4.68562e-06


DD  step 179999  vol min/aver 0.642  load imb.: force  4.6%  pme mesh/force 0.632
           Step           Time
         180000      360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66846e+03    2.66587e+04    1.82759e+04    1.66721e+03   -4.00952e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06519e+03    1.57349e+05    6.11913e+05   -3.51461e+04   -4.51550e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49928e+04   -3.69607e+06    7.24255e+05   -2.97181e+06   -2.94731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10498e+02   -2.05655e+02   -1.62151e+01    4.57427e-06


DD  step 184999  vol min/aver 0.618  load imb.: force  5.3%  pme mesh/force 0.632
           Step           Time
         185000      370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62316e+03    2.62841e+04    1.82680e+04    1.78732e+03   -4.03185e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29633e+03    1.57600e+05    6.11664e+05   -3.51897e+04   -4.51729e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50600e+04   -3.69793e+06    7.21838e+05   -2.97609e+06   -2.94646e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09462e+02   -2.06164e+02    8.70099e+00    4.42763e-06


DD  step 189999  vol min/aver 0.656  load imb.: force  4.2%  pme mesh/force 0.631
           Step           Time
         190000      380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74203e+03    2.68622e+04    1.81571e+04    1.55922e+03   -3.88053e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99789e+03    1.56448e+05    6.10602e+05   -3.51531e+04   -4.51152e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52032e+04   -3.69398e+06    7.23762e+05   -2.97021e+06   -2.94564e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10287e+02   -2.05736e+02   -5.32378e+01    4.47959e-06


DD  step 194999  vol min/aver 0.656  load imb.: force  3.7%  pme mesh/force 0.622
           Step           Time
         195000      390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60962e+03    2.65778e+04    1.82627e+04    1.59086e+03   -3.93569e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18624e+03    1.56955e+05    6.11310e+05   -3.51465e+04   -4.51640e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50934e+04   -3.69790e+06    7.22307e+05   -2.97559e+06   -2.94476e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09663e+02   -2.05660e+02   -5.77835e+00    4.60600e-06


DD  step 199999  vol min/aver 0.611  load imb.: force  6.4%  pme mesh/force 0.652
           Step           Time
         200000      400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74832e+03    2.67370e+04    1.81948e+04    1.65936e+03   -3.98464e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14816e+03    1.57519e+05    6.15005e+05   -3.51771e+04   -4.51852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49592e+04   -3.69571e+06    7.25056e+05   -2.97065e+06   -2.94392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10841e+02   -2.06018e+02    8.09686e+01    4.75752e-06


DD  step 204999  vol min/aver 0.619  load imb.: force  4.1%  pme mesh/force 0.624
           Step           Time
         205000      410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71334e+03    2.70033e+04    1.79854e+04    1.58012e+03   -3.99597e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15992e+03    1.56945e+05    6.14073e+05   -3.51531e+04   -4.52150e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51037e+04   -3.70009e+06    7.22504e+05   -2.97759e+06   -2.94300e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09747e+02   -2.05737e+02    3.33392e+01    4.54474e-06


DD  step 209999  vol min/aver 0.620  load imb.: force  4.0%  pme mesh/force 0.615
           Step           Time
         210000      420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.91416e+03    2.66243e+04    1.79642e+04    1.59443e+03   -3.95650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06282e+03    1.56963e+05    6.13247e+05   -3.51880e+04   -4.51772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51164e+04   -3.69738e+06    7.20790e+05   -2.97659e+06   -2.94219e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09012e+02   -2.06145e+02   -1.84365e+01    4.70965e-06


DD  step 214999  vol min/aver 0.628  load imb.: force  5.5%  pme mesh/force 0.629
           Step           Time
         215000      430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67193e+03    2.69954e+04    1.78657e+04    1.62052e+03   -3.93878e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15058e+03    1.57338e+05    6.11319e+05   -3.51496e+04   -4.51560e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50381e+04   -3.69669e+06    7.24422e+05   -2.97227e+06   -2.94137e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10570e+02   -2.05695e+02   -3.06371e+01    4.56300e-06


DD  step 219999  vol min/aver 0.615  load imb.: force  4.0%  pme mesh/force 0.615
           Step           Time
         220000      440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19817e+03    2.68458e+04    1.79496e+04    1.51818e+03   -4.00243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13182e+03    1.57009e+05    6.12591e+05   -3.52138e+04   -4.51937e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50328e+04   -3.70031e+06    7.20106e+05   -2.98021e+06   -2.94048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08719e+02   -2.06447e+02    6.34367e+00    4.63284e-06


DD  step 224999  vol min/aver 0.618  load imb.: force  4.4%  pme mesh/force 0.625
           Step           Time
         225000      450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65592e+03    2.64900e+04    1.82958e+04    1.60946e+03   -3.94853e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20180e+03    1.56857e+05    6.13519e+05   -3.51110e+04   -4.51637e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50450e+04   -3.69576e+06    7.23005e+05   -2.97275e+06   -2.93965e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09962e+02   -2.05245e+02    2.45299e+01    4.56244e-06


DD  step 229999  vol min/aver 0.615  load imb.: force  3.4%  pme mesh/force 0.619
           Step           Time
         230000      460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50567e+03    2.64545e+04    1.80103e+04    1.63370e+03   -4.00072e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00864e+03    1.57262e+05    6.13438e+05   -3.51865e+04   -4.52087e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51115e+04   -3.70064e+06    7.20949e+05   -2.97969e+06   -2.93880e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09081e+02   -2.06128e+02    5.60891e+01    4.59375e-06


DD  step 234999  vol min/aver 0.632  load imb.: force  5.4%  pme mesh/force 0.620
           Step           Time
         235000      470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27056e+03    2.62896e+04    1.81388e+04    1.54000e+03   -3.99599e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97009e+03    1.57363e+05    6.12125e+05   -3.51874e+04   -4.51986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49668e+04   -3.70138e+06    7.22771e+05   -2.97861e+06   -2.93796e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09862e+02   -2.06138e+02   -2.58194e+01    4.68436e-06

Writing checkpoint, step 237950 at Tue Jan 31 08:55:39 2023



DD  step 239999  vol min/aver 0.614  load imb.: force  4.7%  pme mesh/force 0.616
           Step           Time
         240000      480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40810e+03    2.69129e+04    1.81294e+04    1.57781e+03   -3.91886e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.38314e+03    1.56970e+05    6.12563e+05   -3.51843e+04   -4.51687e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48277e+04   -3.69720e+06    7.24171e+05   -2.97303e+06   -2.93707e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10462e+02   -2.06102e+02    8.52453e+01    4.69383e-06


DD  step 244999  vol min/aver 0.639  load imb.: force  4.0%  pme mesh/force 0.621
           Step           Time
         245000      490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77738e+03    2.66611e+04    1.80977e+04    1.56930e+03   -3.99980e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21758e+03    1.57219e+05    6.14440e+05   -3.51412e+04   -4.52066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50499e+04   -3.69876e+06    7.24014e+05   -2.97475e+06   -2.93618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10394e+02   -2.05597e+02    1.71297e+01    4.70077e-06


DD  step 249999  vol min/aver 0.646  load imb.: force  4.6%  pme mesh/force 0.644
           Step           Time
         250000      500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24335e+03    2.64954e+04    1.78698e+04    1.59167e+03   -3.83551e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20824e+03    1.57113e+05    6.08898e+05   -3.51327e+04   -4.51509e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49793e+04   -3.69966e+06    7.23663e+05   -2.97600e+06   -2.93534e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10244e+02   -2.05498e+02   -7.60590e+01    4.61744e-06


DD  step 254999  vol min/aver 0.636  load imb.: force  8.6%  pme mesh/force 0.687
           Step           Time
         255000      510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58916e+03    2.62162e+04    1.79602e+04    1.60672e+03   -3.95359e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11702e+03    1.56904e+05    6.10564e+05   -3.51606e+04   -4.51764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45671e+04   -3.70123e+06    7.20965e+05   -2.98026e+06   -2.93448e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09087e+02   -2.05825e+02   -6.17082e+01    4.46515e-06


DD  step 259999  vol min/aver 0.628  load imb.: force  5.5%  pme mesh/force 0.644
           Step           Time
         260000      520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47277e+03    2.70599e+04    1.82976e+04    1.70842e+03   -3.96381e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12841e+03    1.56643e+05    6.10881e+05   -3.51157e+04   -4.51203e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49920e+04   -3.69393e+06    7.24116e+05   -2.96981e+06   -2.93362e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10438e+02   -2.05300e+02   -4.91318e-01    4.56461e-06


DD  step 264999  vol min/aver 0.649  load imb.: force  3.8%  pme mesh/force 0.620
           Step           Time
         265000      530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.06924e+03    2.62270e+04    1.79192e+04    1.67720e+03   -3.99994e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09227e+03    1.56664e+05    6.14267e+05   -3.51609e+04   -4.52230e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46742e+04   -3.70287e+06    7.19848e+05   -2.98303e+06   -2.93279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08609e+02   -2.05828e+02    2.21553e+01    4.54399e-06


DD  step 269999  vol min/aver 0.637  load imb.: force  3.9%  pme mesh/force 0.602
           Step           Time
         270000      540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55482e+03    2.68291e+04    1.81919e+04    1.61172e+03   -4.02972e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98010e+03    1.56914e+05    6.12538e+05   -3.51257e+04   -4.51666e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49532e+04   -3.69724e+06    7.22618e+05   -2.97462e+06   -2.93190e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09796e+02   -2.05417e+02   -7.98889e+00    4.57217e-06


DD  step 274999  vol min/aver 0.606  load imb.: force  4.0%  pme mesh/force 0.625
           Step           Time
         275000      550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54767e+03    2.68586e+04    1.80020e+04    1.59842e+03   -4.09379e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17685e+03    1.56463e+05    6.12007e+05   -3.51674e+04   -4.51540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51374e+04   -3.69687e+06    7.21170e+05   -2.97570e+06   -2.93103e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09176e+02   -2.05904e+02   -8.89255e+00    4.50053e-06


DD  step 279999  vol min/aver 0.615  load imb.: force  4.2%  pme mesh/force 0.623
           Step           Time
         280000      560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70650e+03    2.63587e+04    1.83157e+04    1.69180e+03   -4.03795e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05074e+03    1.56709e+05    6.12944e+05   -3.51401e+04   -4.51612e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52271e+04   -3.69630e+06    7.21525e+05   -2.97477e+06   -2.93024e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09328e+02   -2.05584e+02    3.62197e+01    4.62813e-06


DD  step 284999  vol min/aver 0.649  load imb.: force  4.4%  pme mesh/force 0.614
           Step           Time
         285000      570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42642e+03    2.63620e+04    1.80761e+04    1.62090e+03   -4.05031e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16969e+03    1.56734e+05    6.11179e+05   -3.51658e+04   -4.51921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48697e+04   -3.70199e+06    7.23867e+05   -2.97812e+06   -2.92941e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10331e+02   -2.05885e+02   -4.73020e+01    4.66060e-06


DD  step 289999  vol min/aver 0.629  load imb.: force  4.9%  pme mesh/force 0.619
           Step           Time
         290000      580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44829e+03    2.66122e+04    1.79664e+04    1.55709e+03   -3.93684e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07466e+03    1.56182e+05    6.12950e+05   -3.51839e+04   -4.51925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48713e+04   -3.70071e+06    7.20623e+05   -2.98009e+06   -2.92850e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08941e+02   -2.06097e+02    2.69870e+01    4.71149e-06


DD  step 294999  vol min/aver 0.597  load imb.: force  3.2%  pme mesh/force 0.622
           Step           Time
         295000      590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51947e+03    2.67053e+04    1.80913e+04    1.67447e+03   -3.89428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02780e+03    1.56812e+05    6.10606e+05   -3.51996e+04   -4.51393e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48108e+04   -3.69678e+06    7.24318e+05   -2.97246e+06   -2.92764e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10525e+02   -2.06280e+02   -8.72498e-01    4.63568e-06


DD  step 299999  vol min/aver 0.633  load imb.: force  5.4%  pme mesh/force 0.639
           Step           Time
         300000      600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50895e+03    2.59739e+04    1.79931e+04    1.66081e+03   -3.90414e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26678e+03    1.56768e+05    6.13603e+05   -3.52055e+04   -4.52191e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50034e+04   -3.70224e+06    7.23598e+05   -2.97864e+06   -2.92678e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10216e+02   -2.06350e+02    6.29429e+01    4.60862e-06


DD  step 304999  vol min/aver 0.628  load imb.: force  3.6%  pme mesh/force 0.629
           Step           Time
         305000      610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34562e+03    2.63718e+04    1.79823e+04    1.62020e+03   -3.86922e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24545e+03    1.56407e+05    6.12320e+05   -3.51711e+04   -4.51704e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50496e+04   -3.69874e+06    7.23596e+05   -2.97514e+06   -2.92591e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10216e+02   -2.05947e+02    6.68259e-01    4.61757e-06


DD  step 309999  vol min/aver 0.628  load imb.: force  4.3%  pme mesh/force 0.607
           Step           Time
         310000      620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63096e+03    2.65422e+04    1.79413e+04    1.62319e+03   -4.05701e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04291e+03    1.56651e+05    6.13928e+05   -3.51984e+04   -4.52135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48085e+04   -3.70143e+06    7.24838e+05   -2.97660e+06   -2.92501e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10748e+02   -2.06266e+02    5.30313e+01    4.52058e-06


DD  step 314999  vol min/aver 0.653  load imb.: force  6.9%  pme mesh/force 0.648
           Step           Time
         315000      630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63317e+03    2.73166e+04    1.80803e+04    1.54592e+03   -3.95790e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13480e+03    1.55871e+05    6.16674e+05   -3.52102e+04   -4.52223e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51950e+04   -3.69895e+06    7.23114e+05   -2.97584e+06   -2.92410e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10009e+02   -2.06405e+02    9.24627e+01    4.54694e-06


DD  step 319999  vol min/aver 0.631  load imb.: force  4.1%  pme mesh/force 0.609
           Step           Time
         320000      640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37865e+03    2.65620e+04    1.81391e+04    1.64779e+03   -3.97545e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15847e+03    1.56865e+05    6.13329e+05   -3.51513e+04   -4.51763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48685e+04   -3.69781e+06    7.22681e+05   -2.97513e+06   -2.92337e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09823e+02   -2.05716e+02    4.32827e+01    4.58242e-06


DD  step 324999  vol min/aver 0.654  load imb.: force  4.1%  pme mesh/force 0.613
           Step           Time
         325000      650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70191e+03    2.70407e+04    1.80564e+04    1.66232e+03   -3.94458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16931e+03    1.56450e+05    6.12961e+05   -3.51805e+04   -4.51586e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49262e+04   -3.69602e+06    7.28249e+05   -2.96777e+06   -2.92247e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12210e+02   -2.06058e+02    1.86757e+01    4.58948e-06


DD  step 329999  vol min/aver 0.650  load imb.: force  3.7%  pme mesh/force 0.611
           Step           Time
         330000      660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.01000e+04    2.68028e+04    1.79985e+04    1.79031e+03   -3.93756e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00154e+03    1.56163e+05    6.09785e+05   -3.51081e+04   -4.51265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50231e+04   -3.69603e+06    7.22967e+05   -2.97306e+06   -2.92156e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09946e+02   -2.05211e+02   -1.03772e+02    4.63954e-06


DD  step 334999  vol min/aver 0.654  load imb.: force  3.5%  pme mesh/force 0.613
           Step           Time
         335000      670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43625e+03    2.70889e+04    1.81909e+04    1.58426e+03   -4.01631e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24020e+03    1.56110e+05    6.09371e+05   -3.51728e+04   -4.51124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49759e+04   -3.69543e+06    7.23578e+05   -2.97185e+06   -2.92068e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10208e+02   -2.05967e+02   -9.63429e+00    4.57643e-06


DD  step 339999  vol min/aver 0.624  load imb.: force  4.2%  pme mesh/force 0.616
           Step           Time
         340000      680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63213e+03    2.66568e+04    1.79122e+04    1.65160e+03   -3.89323e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03471e+03    1.56050e+05    6.13306e+05   -3.51872e+04   -4.51831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48746e+04   -3.69928e+06    7.20997e+05   -2.97828e+06   -2.91984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09101e+02   -2.06135e+02   -7.76566e+00    4.67087e-06


DD  step 344999  vol min/aver 0.620  load imb.: force  4.4%  pme mesh/force 0.623
           Step           Time
         345000      690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68027e+03    2.68972e+04    1.79030e+04    1.63251e+03   -3.89972e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06812e+03    1.56449e+05    6.10235e+05   -3.51611e+04   -4.51462e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48211e+04   -3.69800e+06    7.24176e+05   -2.97382e+06   -2.91901e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10464e+02   -2.05830e+02   -3.96232e+01    4.54486e-06


DD  step 349999  vol min/aver 0.608  load imb.: force  4.1%  pme mesh/force 0.620
           Step           Time
         350000      700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63354e+03    2.68152e+04    1.80982e+04    1.60945e+03   -4.02806e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11824e+03    1.56158e+05    6.14184e+05   -3.51479e+04   -4.51831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49078e+04   -3.69796e+06    7.24296e+05   -2.97366e+06   -2.91818e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10515e+02   -2.05676e+02    6.93142e+01    4.63039e-06


DD  step 354999  vol min/aver 0.618  load imb.: force  5.9%  pme mesh/force 0.651
           Step           Time
         355000      710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.82755e+03    2.71841e+04    1.80474e+04    1.65503e+03   -4.05595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18040e+03    1.56244e+05    6.10634e+05   -3.51082e+04   -4.51466e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47399e+04   -3.69731e+06    7.23209e+05   -2.97410e+06   -2.91730e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10049e+02   -2.05212e+02   -3.70271e+01    4.59104e-06


DD  step 359999  vol min/aver 0.622  load imb.: force  4.1%  pme mesh/force 0.643
           Step           Time
         360000      720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62546e+03    2.66292e+04    1.79595e+04    1.54478e+03   -3.98564e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21212e+03    1.56048e+05    6.12118e+05   -3.51998e+04   -4.52094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49135e+04   -3.70308e+06    7.22580e+05   -2.98050e+06   -2.91652e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09780e+02   -2.06283e+02   -1.84015e+01    4.68153e-06


DD  step 364999  vol min/aver 0.624  load imb.: force  5.7%  pme mesh/force 0.657
           Step           Time
         365000      730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59777e+03    2.65666e+04    1.81532e+04    1.63852e+03   -4.02311e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17757e+03    1.56951e+05    6.10783e+05   -3.51567e+04   -4.51442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49869e+04   -3.69674e+06    7.22668e+05   -2.97408e+06   -2.91566e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09817e+02   -2.05779e+02   -1.51653e+01    4.50406e-06


DD  step 369999  vol min/aver 0.645  load imb.: force  3.8%  pme mesh/force 0.632
           Step           Time
         370000      740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.89869e+03    2.65041e+04    1.80193e+04    1.66883e+03   -4.04624e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98873e+03    1.56297e+05    6.11694e+05   -3.51160e+04   -4.51591e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51489e+04   -3.69786e+06    7.22644e+05   -2.97521e+06   -2.91478e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09807e+02   -2.05304e+02   -7.37321e+01    4.52739e-06


DD  step 374999  vol min/aver 0.647  load imb.: force  3.6%  pme mesh/force 0.619
           Step           Time
         375000      750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74005e+03    2.66330e+04    1.80332e+04    1.61806e+03   -4.01341e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96493e+03    1.56705e+05    6.14898e+05   -3.51870e+04   -4.52168e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49208e+04   -3.70037e+06    7.21514e+05   -2.97886e+06   -2.91396e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09323e+02   -2.06133e+02    2.62605e+01    4.56408e-06


DD  step 379999  vol min/aver 0.633  load imb.: force  5.2%  pme mesh/force 0.652
           Step           Time
         380000      760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73315e+03    2.63357e+04    1.80954e+04    1.62389e+03   -3.96160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09821e+03    1.56681e+05    6.13166e+05   -3.51781e+04   -4.51969e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46652e+04   -3.70043e+06    7.23863e+05   -2.97656e+06   -2.91305e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10330e+02   -2.06029e+02    2.46656e+01    4.62889e-06


DD  step 384999  vol min/aver 0.659  load imb.: force  4.1%  pme mesh/force 0.621
           Step           Time
         385000      770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37607e+03    2.64282e+04    1.82103e+04    1.67464e+03   -3.85253e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28568e+03    1.56503e+05    6.14371e+05   -3.51514e+04   -4.51837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47515e+04   -3.69778e+06    7.23122e+05   -2.97465e+06   -2.91226e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10012e+02   -2.05716e+02    6.92372e+01    4.57147e-06


DD  step 389999  vol min/aver 0.629  load imb.: force  3.7%  pme mesh/force 0.636
           Step           Time
         390000      780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65522e+03    2.67348e+04    1.77553e+04    1.56977e+03   -3.80514e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14507e+03    1.56365e+05    6.11189e+05   -3.52046e+04   -4.51578e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47120e+04   -3.69867e+06    7.22929e+05   -2.97574e+06   -2.91141e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09929e+02   -2.06339e+02   -1.08269e+01    4.62472e-06


DD  step 394999  vol min/aver 0.627  load imb.: force  4.2%  pme mesh/force 0.622
           Step           Time
         395000      790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64555e+03    2.65977e+04    1.79476e+04    1.58026e+03   -3.96874e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14588e+03    1.56208e+05    6.13956e+05   -3.51773e+04   -4.52011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49534e+04   -3.70022e+06    7.24710e+05   -2.97551e+06   -2.91057e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10693e+02   -2.06020e+02    2.55670e+01    4.60193e-06


DD  step 399999  vol min/aver 0.618  load imb.: force  4.3%  pme mesh/force 0.628
           Step           Time
         400000      800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52652e+03    2.67857e+04    1.82110e+04    1.49776e+03   -4.13412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94922e+03    1.56124e+05    6.14364e+05   -3.51933e+04   -4.52179e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48913e+04   -3.70177e+06    7.19985e+05   -2.98178e+06   -2.90966e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08667e+02   -2.06207e+02    1.18242e+01    4.66035e-06


DD  step 404999  vol min/aver 0.602  load imb.: force  3.8%  pme mesh/force 0.620
           Step           Time
         405000      810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59523e+03    2.71459e+04    1.80392e+04    1.54413e+03   -4.01733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14924e+03    1.56532e+05    6.11437e+05   -3.51881e+04   -4.51336e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51082e+04   -3.69501e+06    7.24999e+05   -2.97001e+06   -2.90881e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10817e+02   -2.06146e+02    1.54213e+01    4.61136e-06


DD  step 409999  vol min/aver 0.626  load imb.: force  4.6%  pme mesh/force 0.637
           Step           Time
         410000      820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59190e+03    2.68274e+04    1.78730e+04    1.58072e+03   -4.06639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15345e+03    1.56430e+05    6.09583e+05   -3.51941e+04   -4.51513e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48105e+04   -3.69954e+06    7.23792e+05   -2.97575e+06   -2.90800e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10300e+02   -2.06216e+02   -4.33297e+01    4.59240e-06


DD  step 414999  vol min/aver 0.671  load imb.: force  3.4%  pme mesh/force 0.612
           Step           Time
         415000      830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65353e+03    2.66547e+04    1.81864e+04    1.72483e+03   -4.03600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05280e+03    1.56066e+05    6.10738e+05   -3.51801e+04   -4.51614e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49852e+04   -3.69929e+06    7.23271e+05   -2.97602e+06   -2.90715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10076e+02   -2.06053e+02   -2.67611e+01    4.56135e-06


DD  step 419999  vol min/aver 0.616  load imb.: force  6.3%  pme mesh/force 0.638
           Step           Time
         420000      840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47219e+03    2.65614e+04    1.82699e+04    1.57923e+03   -4.10251e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15024e+03    1.57441e+05    6.10793e+05   -3.51861e+04   -4.51588e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47431e+04   -3.69816e+06    7.25423e+05   -2.97274e+06   -2.90632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10999e+02   -2.06122e+02   -1.48115e+01    4.56950e-06


DD  step 424999  vol min/aver 0.634  load imb.: force  3.7%  pme mesh/force 0.627
           Step           Time
         425000      850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59986e+03    2.68976e+04    1.83186e+04    1.58706e+03   -4.07696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97090e+03    1.56703e+05    6.15926e+05   -3.52289e+04   -4.52244e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49126e+04   -3.69983e+06    7.24729e+05   -2.97510e+06   -2.90542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10701e+02   -2.06623e+02    8.75330e+01    4.67706e-06


DD  step 429999  vol min/aver 0.648  load imb.: force  4.2%  pme mesh/force 0.621
           Step           Time
         430000      860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72382e+03    2.66089e+04    1.80807e+04    1.67547e+03   -3.99608e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06736e+03    1.57160e+05    6.11187e+05   -3.51581e+04   -4.51469e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49954e+04   -3.69634e+06    7.22467e+05   -2.97388e+06   -2.90454e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09731e+02   -2.05796e+02    1.19611e+00    4.70227e-06


DD  step 434999  vol min/aver 0.634  load imb.: force  3.6%  pme mesh/force 0.615
           Step           Time
         435000      870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77053e+03    2.61932e+04    1.81425e+04    1.54255e+03   -3.95974e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18904e+03    1.57137e+05    6.13459e+05   -3.51243e+04   -4.51919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50358e+04   -3.69880e+06    7.21887e+05   -2.97692e+06   -2.90375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09483e+02   -2.05400e+02    1.82363e+01    4.65045e-06


DD  step 439999  vol min/aver 0.642  load imb.: force  4.6%  pme mesh/force 0.611
           Step           Time
         440000      880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75862e+03    2.64868e+04    1.80745e+04    1.66985e+03   -3.91605e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01975e+03    1.56422e+05    6.11007e+05   -3.51763e+04   -4.51628e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49521e+04   -3.69899e+06    7.23989e+05   -2.97500e+06   -2.90292e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10384e+02   -2.06008e+02   -2.89811e+01    4.52523e-06


DD  step 444999  vol min/aver 0.632  load imb.: force  4.1%  pme mesh/force 0.621
           Step           Time
         445000      890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56796e+03    2.61387e+04    1.79428e+04    1.60893e+03   -3.99550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03915e+03    1.56748e+05    6.12112e+05   -3.51073e+04   -4.51515e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50418e+04   -3.69705e+06    7.22235e+05   -2.97482e+06   -2.90212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09632e+02   -2.05201e+02   -3.32745e+01    4.66400e-06


DD  step 449999  vol min/aver 0.629  load imb.: force  4.2%  pme mesh/force 0.636
           Step           Time
         450000      900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63434e+03    2.66723e+04    1.79553e+04    1.54498e+03   -3.87301e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06796e+03    1.56631e+05    6.13791e+05   -3.52232e+04   -4.52030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48509e+04   -3.70025e+06    7.22284e+05   -2.97797e+06   -2.90123e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09653e+02   -2.06558e+02    3.70075e+01    4.44617e-06


DD  step 454999  vol min/aver 0.649  load imb.: force  4.3%  pme mesh/force 0.609
           Step           Time
         455000      910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51220e+03    2.63091e+04    1.81585e+04    1.65330e+03   -4.02106e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13836e+03    1.56569e+05    6.09041e+05   -3.51891e+04   -4.51543e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49502e+04   -3.70031e+06    7.24144e+05   -2.97616e+06   -2.90039e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10450e+02   -2.06157e+02   -5.78255e+01    4.67053e-06


DD  step 459999  vol min/aver 0.639  load imb.: force  3.4%  pme mesh/force 0.614
           Step           Time
         460000      920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63922e+03    2.69598e+04    1.82012e+04    1.69996e+03   -4.05988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12532e+03    1.56497e+05    6.11765e+05   -3.51747e+04   -4.51317e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50217e+04   -3.69450e+06    7.23338e+05   -2.97116e+06   -2.89953e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10105e+02   -2.05990e+02   -4.80330e+00    4.64735e-06


DD  step 464999  vol min/aver 0.631  load imb.: force  5.0%  pme mesh/force 0.647
           Step           Time
         465000      930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62447e+03    2.63160e+04    1.79375e+04    1.68894e+03   -3.96365e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08194e+03    1.56188e+05    6.11809e+05   -3.50910e+04   -4.51673e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50554e+04   -3.69909e+06    7.23897e+05   -2.97519e+06   -2.89875e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10344e+02   -2.05012e+02   -5.42003e+01    4.45786e-06


DD  step 469999  vol min/aver 0.649  load imb.: force  4.0%  pme mesh/force 0.620
           Step           Time
         470000      940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49735e+03    2.65943e+04    1.81374e+04    1.63999e+03   -4.03750e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24578e+03    1.56063e+05    6.11568e+05   -3.51989e+04   -4.51911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49741e+04   -3.70163e+06    7.23312e+05   -2.97831e+06   -2.89786e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10094e+02   -2.06273e+02   -1.53476e+00    4.62250e-06


DD  step 474999  vol min/aver 0.628  load imb.: force  4.1%  pme mesh/force 0.628
           Step           Time
         475000      950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43417e+03    2.68579e+04    1.79432e+04    1.63179e+03   -3.82735e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10363e+03    1.56344e+05    6.10401e+05   -3.51578e+04   -4.51482e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49622e+04   -3.69813e+06    7.23145e+05   -2.97499e+06   -2.89697e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10022e+02   -2.05792e+02   -2.23728e+01    4.63278e-06

Writing checkpoint, step 475950 at Tue Jan 31 09:10:39 2023



DD  step 479999  vol min/aver 0.639  load imb.: force  5.0%  pme mesh/force 0.639
           Step           Time
         480000      960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50021e+03    2.65221e+04    1.79576e+04    1.58909e+03   -3.98744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20104e+03    1.56763e+05    6.11909e+05   -3.51445e+04   -4.51826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47358e+04   -3.70022e+06    7.24824e+05   -2.97540e+06   -2.89620e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10742e+02   -2.05636e+02   -2.43064e+01    4.58304e-06


DD  step 484999  vol min/aver 0.664  load imb.: force  4.0%  pme mesh/force 0.632
           Step           Time
         485000      970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54990e+03    2.64113e+04    1.78714e+04    1.60814e+03   -4.06557e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06297e+03    1.56458e+05    6.12124e+05   -3.52061e+04   -4.51861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48990e+04   -3.70090e+06    7.22064e+05   -2.97883e+06   -2.89528e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09559e+02   -2.06357e+02   -1.98602e+01    4.55954e-06


DD  step 489999  vol min/aver 0.625  load imb.: force  5.6%  pme mesh/force 0.638
           Step           Time
         490000      980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37546e+03    2.64769e+04    1.80936e+04    1.71368e+03   -4.00345e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19386e+03    1.56579e+05    6.07500e+05   -3.51129e+04   -4.50937e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50152e+04   -3.69554e+06    7.21539e+05   -2.97400e+06   -2.89447e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09334e+02   -2.05267e+02   -7.61861e+01    4.46121e-06


DD  step 494999  vol min/aver 0.647  load imb.: force  4.2%  pme mesh/force 0.625
           Step           Time
         495000      990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76636e+03    2.64966e+04    1.79538e+04    1.66198e+03   -3.92104e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96331e+03    1.56026e+05    6.13548e+05   -3.51152e+04   -4.51894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50117e+04   -3.69955e+06    7.24582e+05   -2.97497e+06   -2.89367e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10638e+02   -2.05294e+02   -3.20569e+01    4.64039e-06


DD  step 499999  vol min/aver 0.636  load imb.: force  4.5%  pme mesh/force 0.630
           Step           Time
         500000     1000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42423e+03    2.63917e+04    1.79590e+04    1.61725e+03   -3.93714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.31448e+03    1.55994e+05    6.11633e+05   -3.51522e+04   -4.51545e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47053e+04   -3.69850e+06    7.24463e+05   -2.97403e+06   -2.89279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10587e+02   -2.05726e+02   -2.82516e+01    4.60897e-06


DD  step 504999  vol min/aver 0.667  load imb.: force  4.4%  pme mesh/force 0.608
           Step           Time
         505000     1010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.00040e+04    2.67650e+04    1.81069e+04    1.63497e+03   -4.00959e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10336e+03    1.56166e+05    6.11635e+05   -3.51287e+04   -4.51655e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49795e+04   -3.69829e+06    7.21824e+05   -2.97647e+06   -2.89189e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09456e+02   -2.05452e+02   -2.91385e+01    4.55063e-06


DD  step 509999  vol min/aver 0.645  load imb.: force  5.5%  pme mesh/force 0.628
           Step           Time
         510000     1020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48386e+03    2.65673e+04    1.82334e+04    1.68212e+03   -4.00879e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12051e+03    1.56945e+05    6.10547e+05   -3.51119e+04   -4.51613e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47860e+04   -3.69889e+06    7.24618e+05   -2.97427e+06   -2.89108e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10654e+02   -2.05256e+02   -3.30429e+01    4.64304e-06


DD  step 514999  vol min/aver 0.617  load imb.: force  3.8%  pme mesh/force 0.618
           Step           Time
         515000     1030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40631e+03    2.61685e+04    1.79345e+04    1.61938e+03   -4.04549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24661e+03    1.55972e+05    6.18480e+05   -3.52079e+04   -4.52638e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47933e+04   -3.70301e+06    7.22926e+05   -2.98009e+06   -2.89018e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09928e+02   -2.06378e+02    1.02625e+02    4.56133e-06


DD  step 519999  vol min/aver 0.647  load imb.: force  5.4%  pme mesh/force 0.652
           Step           Time
         520000     1040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66865e+03    2.64671e+04    1.79144e+04    1.71604e+03   -3.97952e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09199e+03    1.55502e+05    6.15659e+05   -3.52052e+04   -4.52034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48572e+04   -3.69964e+06    7.22599e+05   -2.97704e+06   -2.88934e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09788e+02   -2.06347e+02    4.65528e+01    4.59512e-06


DD  step 524999  vol min/aver 0.663  load imb.: force  3.8%  pme mesh/force 0.608
           Step           Time
         525000     1050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52290e+03    2.67041e+04    1.81350e+04    1.60381e+03   -4.10151e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15612e+03    1.55834e+05    6.09451e+05   -3.52091e+04   -4.51544e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47702e+04   -3.70057e+06    7.22509e+05   -2.97806e+06   -2.88847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09749e+02   -2.06392e+02   -5.60919e+01    4.54267e-06


DD  step 529999  vol min/aver 0.626  load imb.: force  6.5%  pme mesh/force 0.658
           Step           Time
         530000     1060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.81191e+03    2.64050e+04    1.82667e+04    1.75664e+03   -3.95396e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16728e+03    1.56310e+05    6.12258e+05   -3.51630e+04   -4.51429e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50139e+04   -3.69541e+06    7.25916e+05   -2.96950e+06   -2.88761e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11210e+02   -2.05853e+02    1.03308e+01    4.79917e-06


DD  step 534999  vol min/aver 0.628  load imb.: force  4.0%  pme mesh/force 0.638
           Step           Time
         535000     1070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.92161e+03    2.69043e+04    1.80081e+04    1.63583e+03   -4.10181e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92586e+03    1.55846e+05    6.12131e+05   -3.52224e+04   -4.51588e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51638e+04   -3.69767e+06    7.25342e+05   -2.97233e+06   -2.88678e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10964e+02   -2.06548e+02   -2.14579e+01    4.55636e-06


DD  step 539999  vol min/aver 0.666  load imb.: force  4.3%  pme mesh/force 0.621
           Step           Time
         540000     1080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.80525e+03    2.63906e+04    1.81842e+04    1.67601e+03   -4.03492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09241e+03    1.56444e+05    6.13356e+05   -3.52042e+04   -4.51581e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45628e+04   -3.69654e+06    7.22515e+05   -2.97402e+06   -2.88594e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09752e+02   -2.06335e+02    3.45052e+01    4.52648e-06


DD  step 544999  vol min/aver 0.622  load imb.: force  5.6%  pme mesh/force 0.639
           Step           Time
         545000     1090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39982e+03    2.67777e+04    1.79685e+04    1.56497e+03   -3.94297e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30994e+03    1.56103e+05    6.13292e+05   -3.51968e+04   -4.52017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48042e+04   -3.70109e+06    7.23741e+05   -2.97735e+06   -2.88504e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10278e+02   -2.06248e+02    3.64561e+01    4.52579e-06


DD  step 549999  vol min/aver 0.693  load imb.: force  4.0%  pme mesh/force 0.635
           Step           Time
         550000     1100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41700e+03    2.69109e+04    1.81280e+04    1.70764e+03   -4.11281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09751e+03    1.56604e+05    6.11382e+05   -3.51836e+04   -4.51972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47739e+04   -3.70200e+06    7.25873e+05   -2.97612e+06   -2.88426e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11192e+02   -2.06093e+02   -1.14919e+01    4.55485e-06


DD  step 554999  vol min/aver 0.665  load imb.: force  4.7%  pme mesh/force 0.643
           Step           Time
         555000     1110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51104e+03    2.67220e+04    1.79754e+04    1.61862e+03   -4.11791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01961e+03    1.56425e+05    6.16824e+05   -3.51370e+04   -4.52053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49811e+04   -3.69771e+06    7.21773e+05   -2.97594e+06   -2.88337e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09434e+02   -2.05549e+02    6.80573e+01    4.57800e-06


DD  step 559999  vol min/aver 0.653  load imb.: force  4.3%  pme mesh/force 0.612
           Step           Time
         560000     1120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47439e+03    2.65428e+04    1.80521e+04    1.54608e+03   -4.04353e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04922e+03    1.56595e+05    6.10738e+05   -3.51386e+04   -4.51522e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50307e+04   -3.69837e+06    7.23093e+05   -2.97528e+06   -2.88250e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10000e+02   -2.05568e+02   -5.59138e+01    4.65162e-06


DD  step 564999  vol min/aver 0.656  load imb.: force  5.5%  pme mesh/force 0.664
           Step           Time
         565000     1130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65791e+03    2.63743e+04    1.81379e+04    1.63557e+03   -4.01241e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04656e+03    1.56368e+05    6.08105e+05   -3.51481e+04   -4.51025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50055e+04   -3.69608e+06    7.20340e+05   -2.97574e+06   -2.88171e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08819e+02   -2.05678e+02   -8.06293e+01    4.57583e-06


DD  step 569999  vol min/aver 0.645  load imb.: force  3.6%  pme mesh/force 0.618
           Step           Time
         570000     1140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49721e+03    2.65683e+04    1.80197e+04    1.57280e+03   -4.06834e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94961e+03    1.56335e+05    6.12194e+05   -3.51181e+04   -4.51706e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48967e+04   -3.69921e+06    7.22746e+05   -2.97646e+06   -2.88085e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09851e+02   -2.05328e+02   -2.42708e+01    4.60254e-06


DD  step 574999  vol min/aver 0.622  load imb.: force  7.9%  pme mesh/force 0.683
           Step           Time
         575000     1150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.00217e+04    2.70224e+04    1.80022e+04    1.53396e+03   -4.04360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12445e+03    1.55699e+05    6.12759e+05   -3.51510e+04   -4.51575e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49811e+04   -3.69680e+06    7.25563e+05   -2.97124e+06   -2.87993e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11059e+02   -2.05712e+02    2.51543e+01    4.44036e-06


DD  step 579999  vol min/aver 0.641  load imb.: force  3.7%  pme mesh/force 0.612
           Step           Time
         580000     1160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47742e+03    2.66690e+04    1.81013e+04    1.55543e+03   -4.05031e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03265e+03    1.56635e+05    6.11511e+05   -3.51081e+04   -4.51790e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50259e+04   -3.70005e+06    7.19972e+05   -2.98008e+06   -2.87909e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08661e+02   -2.05211e+02   -2.16292e+01    4.68515e-06


DD  step 584999  vol min/aver 0.651  load imb.: force  4.4%  pme mesh/force 0.631
           Step           Time
         585000     1170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.81621e+03    2.65183e+04    1.79494e+04    1.58176e+03   -4.03567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99902e+03    1.56488e+05    6.11303e+05   -3.51772e+04   -4.51549e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51596e+04   -3.69789e+06    7.22594e+05   -2.97529e+06   -2.87828e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09786e+02   -2.06019e+02   -1.10256e+01    4.61550e-06


DD  step 589999  vol min/aver 0.630  load imb.: force  3.0%  pme mesh/force 0.611
           Step           Time
         590000     1180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63878e+03    2.65231e+04    1.80090e+04    1.57769e+03   -3.97265e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17076e+03    1.56264e+05    6.08743e+05   -3.51496e+04   -4.51504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48680e+04   -3.70036e+06    7.23151e+05   -2.97721e+06   -2.87741e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10025e+02   -2.05696e+02   -1.05438e+02    4.64863e-06


DD  step 594999  vol min/aver 0.628  load imb.: force  3.2%  pme mesh/force 0.620
           Step           Time
         595000     1190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66049e+03    2.61451e+04    1.80486e+04    1.65613e+03   -3.94688e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04627e+03    1.56697e+05    6.14212e+05   -3.51343e+04   -4.52266e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52059e+04   -3.70207e+06    7.23132e+05   -2.97894e+06   -2.87658e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10016e+02   -2.05517e+02   -3.28363e+00    4.52651e-06


DD  step 599999  vol min/aver 0.622  load imb.: force  3.8%  pme mesh/force 0.620
           Step           Time
         600000     1200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.89002e+03    2.66091e+04    1.80964e+04    1.62033e+03   -4.04108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12604e+03    1.56622e+05    6.15282e+05   -3.51847e+04   -4.52081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51706e+04   -3.69862e+06    7.23460e+05   -2.97516e+06   -2.87572e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10157e+02   -2.06106e+02    4.21108e+01    4.67550e-06


DD  step 604999  vol min/aver 0.617  load imb.: force  5.4%  pme mesh/force 0.644
           Step           Time
         605000     1210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65840e+03    2.61437e+04    1.81440e+04    1.56287e+03   -4.04310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13088e+03    1.56124e+05    6.09215e+05   -3.51244e+04   -4.51605e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49757e+04   -3.70127e+06    7.20941e+05   -2.98033e+06   -2.87492e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09077e+02   -2.05401e+02   -1.24922e+02    4.56665e-06


DD  step 609999  vol min/aver 0.620  load imb.: force  5.5%  pme mesh/force 0.641
           Step           Time
         610000     1220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47852e+03    2.57890e+04    1.80695e+04    1.59759e+03   -3.92488e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21418e+03    1.56542e+05    6.11671e+05   -3.52165e+04   -4.51811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46443e+04   -3.70124e+06    7.23033e+05   -2.97821e+06   -2.87406e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09974e+02   -2.06478e+02   -7.15356e+00    4.52226e-06


DD  step 614999  vol min/aver 0.615  load imb.: force  5.1%  pme mesh/force 0.667
           Step           Time
         615000     1230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.00421e+04    2.66876e+04    1.80407e+04    1.57191e+03   -3.95753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08421e+03    1.55992e+05    6.15095e+05   -3.51921e+04   -4.51892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47728e+04   -3.69778e+06    7.20968e+05   -2.97681e+06   -2.87316e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09089e+02   -2.06193e+02    3.47612e+01    4.66166e-06


DD  step 619999  vol min/aver 0.610  load imb.: force  6.0%  pme mesh/force 0.683
           Step           Time
         620000     1240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75094e+03    2.63870e+04    1.81713e+04    1.62800e+03   -4.08593e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11616e+03    1.56725e+05    6.13114e+05   -3.51871e+04   -4.51775e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50288e+04   -3.69810e+06    7.24978e+05   -2.97312e+06   -2.87236e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10808e+02   -2.06134e+02   -1.62879e+01    4.55808e-06


DD  step 624999  vol min/aver 0.595  load imb.: force  6.7%  pme mesh/force 0.666
           Step           Time
         625000     1250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57550e+03    2.61315e+04    1.80234e+04    1.57005e+03   -3.99185e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20168e+03    1.57009e+05    6.13564e+05   -3.51288e+04   -4.51800e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49545e+04   -3.69810e+06    7.22238e+05   -2.97586e+06   -2.87150e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09633e+02   -2.05453e+02   -2.20590e+01    4.48508e-06


DD  step 629999  vol min/aver 0.603  load imb.: force  3.2%  pme mesh/force 0.616
           Step           Time
         630000     1260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24279e+03    2.60185e+04    1.81960e+04    1.65096e+03   -3.93525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16571e+03    1.56755e+05    6.10683e+05   -3.51173e+04   -4.51635e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49531e+04   -3.69974e+06    7.24883e+05   -2.97485e+06   -2.87072e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10767e+02   -2.05318e+02   -8.91620e+00    4.57043e-06


DD  step 634999  vol min/aver 0.613  load imb.: force  3.9%  pme mesh/force 0.632
           Step           Time
         635000     1270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74969e+03    2.70014e+04    1.82264e+04    1.65954e+03   -3.98841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14349e+03    1.55949e+05    6.15683e+05   -3.51605e+04   -4.51768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48804e+04   -3.69553e+06    7.25143e+05   -2.97039e+06   -2.86975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10878e+02   -2.05824e+02    9.62448e+01    4.63527e-06


DD  step 639999  vol min/aver 0.617  load imb.: force  4.5%  pme mesh/force 0.628
           Step           Time
         640000     1280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46693e+03    2.64177e+04    1.80154e+04    1.48414e+03   -3.98700e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16789e+03    1.56614e+05    6.12528e+05   -3.51914e+04   -4.51982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48123e+04   -3.70149e+06    7.21131e+05   -2.98036e+06   -2.86892e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09159e+02   -2.06185e+02    3.43181e+01    4.57617e-06


DD  step 644999  vol min/aver 0.605  load imb.: force  4.7%  pme mesh/force 0.622
           Step           Time
         645000     1290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62601e+03    2.69285e+04    1.81571e+04    1.71134e+03   -3.96552e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00502e+03    1.56145e+05    6.13110e+05   -3.51778e+04   -4.51768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50903e+04   -3.69805e+06    7.23254e+05   -2.97479e+06   -2.86802e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10069e+02   -2.06025e+02    3.18346e+01    4.64645e-06


DD  step 649999  vol min/aver 0.566  load imb.: force  3.9%  pme mesh/force 0.625
           Step           Time
         650000     1300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48329e+03    2.64930e+04    1.79445e+04    1.69621e+03   -3.97697e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18083e+03    1.56839e+05    6.14276e+05   -3.51695e+04   -4.51954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46994e+04   -3.69908e+06    7.21527e+05   -2.97755e+06   -2.86715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09328e+02   -2.05928e+02    1.81119e+01    4.52914e-06


DD  step 654999  vol min/aver 0.604  load imb.: force  4.2%  pme mesh/force 0.611
           Step           Time
         655000     1310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48514e+03    2.69901e+04    1.82274e+04    1.61470e+03   -3.97613e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19589e+03    1.56003e+05    6.11338e+05   -3.51002e+04   -4.51295e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50587e+04   -3.69511e+06    7.22792e+05   -2.97232e+06   -2.86633e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09871e+02   -2.05118e+02   -2.58977e+01    4.51727e-06


DD  step 659999  vol min/aver 0.594  load imb.: force  3.7%  pme mesh/force 0.605
           Step           Time
         660000     1320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37108e+03    2.66775e+04    1.78159e+04    1.56282e+03   -3.79351e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18476e+03    1.55833e+05    6.14147e+05   -3.51360e+04   -4.51986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46216e+04   -3.70058e+06    7.23944e+05   -2.97663e+06   -2.86550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10364e+02   -2.05537e+02    1.48010e+01    4.58063e-06


DD  step 664999  vol min/aver 0.598  load imb.: force  4.0%  pme mesh/force 0.598
           Step           Time
         665000     1330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74205e+03    2.66067e+04    1.80714e+04    1.67594e+03   -3.97472e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25356e+03    1.55918e+05    6.13222e+05   -3.51241e+04   -4.51741e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49307e+04   -3.69808e+06    7.22107e+05   -2.97598e+06   -2.86459e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09577e+02   -2.05398e+02    2.31544e+01    4.56767e-06


DD  step 669999  vol min/aver 0.613  load imb.: force  4.1%  pme mesh/force 0.621
           Step           Time
         670000     1340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53048e+03    2.62393e+04    1.80639e+04    1.62522e+03   -4.03667e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24648e+03    1.56725e+05    6.11882e+05   -3.52308e+04   -4.51465e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50697e+04   -3.69653e+06    7.19950e+05   -2.97658e+06   -2.86375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08652e+02   -2.06646e+02    6.78351e+01    4.65179e-06


DD  step 674999  vol min/aver 0.622  load imb.: force  4.0%  pme mesh/force 0.617
           Step           Time
         675000     1350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70279e+03    2.67422e+04    1.81510e+04    1.63393e+03   -4.05395e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95935e+03    1.56436e+05    6.11824e+05   -3.51656e+04   -4.51731e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48189e+04   -3.69926e+06    7.24874e+05   -2.97438e+06   -2.86292e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10763e+02   -2.05882e+02   -2.09800e+01    4.67557e-06


DD  step 679999  vol min/aver 0.621  load imb.: force  2.9%  pme mesh/force 0.609
           Step           Time
         680000     1360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75066e+03    2.66837e+04    1.80665e+04    1.54999e+03   -3.93104e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03912e+03    1.56427e+05    6.10204e+05   -3.52071e+04   -4.51558e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50372e+04   -3.69896e+06    7.23938e+05   -2.97502e+06   -2.86209e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10362e+02   -2.06368e+02   -2.78276e+01    4.60665e-06


DD  step 684999  vol min/aver 0.616  load imb.: force  6.9%  pme mesh/force 0.654
           Step           Time
         685000     1370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64735e+03    2.64608e+04    1.82350e+04    1.59455e+03   -3.92375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08056e+03    1.55786e+05    6.13835e+05   -3.51544e+04   -4.51996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48694e+04   -3.70053e+06    7.21375e+05   -2.97916e+06   -2.86123e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09263e+02   -2.05752e+02    7.96977e+00    4.53303e-06


DD  step 689999  vol min/aver 0.593  load imb.: force  2.5%  pme mesh/force 0.618
           Step           Time
         690000     1380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63075e+03    2.61776e+04    1.80794e+04    1.71789e+03   -3.96658e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07726e+03    1.55768e+05    6.11924e+05   -3.51639e+04   -4.51859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48855e+04   -3.70146e+06    7.22621e+05   -2.97884e+06   -2.86036e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09797e+02   -2.05863e+02   -8.65164e+01    4.57185e-06


DD  step 694999  vol min/aver 0.615  load imb.: force  4.4%  pme mesh/force 0.625
           Step           Time
         695000     1390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65144e+03    2.65812e+04    1.79864e+04    1.65240e+03   -4.00168e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12271e+03    1.55676e+05    6.12474e+05   -3.51608e+04   -4.51383e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48576e+04   -3.69599e+06    7.23556e+05   -2.97243e+06   -2.85955e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10198e+02   -2.05826e+02    3.61463e+01    4.61269e-06


DD  step 699999  vol min/aver 0.635  load imb.: force  4.2%  pme mesh/force 0.607
           Step           Time
         700000     1400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72248e+03    2.66121e+04    1.80704e+04    1.61274e+03   -4.00197e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19107e+03    1.55787e+05    6.12054e+05   -3.52111e+04   -4.51760e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48750e+04   -3.69989e+06    7.23256e+05   -2.97663e+06   -2.85869e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10070e+02   -2.06415e+02    5.97186e+00    4.57862e-06


DD  step 704999  vol min/aver 0.626  load imb.: force  4.4%  pme mesh/force 0.632
           Step           Time
         705000     1410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66874e+03    2.63760e+04    1.80698e+04    1.63566e+03   -3.96006e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04034e+03    1.55580e+05    6.12381e+05   -3.51075e+04   -4.51601e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47506e+04   -3.69857e+06    7.21050e+05   -2.97752e+06   -2.85784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09124e+02   -2.05204e+02   -3.85099e+01    4.49913e-06


DD  step 709999  vol min/aver 0.614  load imb.: force  4.5%  pme mesh/force 0.614
           Step           Time
         710000     1420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.83000e+03    2.66072e+04    1.80608e+04    1.69207e+03   -4.03541e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.86729e+03    1.55874e+05    6.13279e+05   -3.51979e+04   -4.51563e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49009e+04   -3.69675e+06    7.21643e+05   -2.97511e+06   -2.85699e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09378e+02   -2.06261e+02   -9.33975e-01    4.50305e-06

Writing checkpoint, step 713900 at Tue Jan 31 09:25:39 2023



DD  step 714999  vol min/aver 0.600  load imb.: force  3.4%  pme mesh/force 0.623
           Step           Time
         715000     1430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65244e+03    2.64986e+04    1.79393e+04    1.72625e+03   -3.92899e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05254e+03    1.56257e+05    6.15202e+05   -3.51443e+04   -4.52228e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52280e+04   -3.70080e+06    7.23835e+05   -2.97697e+06   -2.85617e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10318e+02   -2.05634e+02    3.72403e+01    4.73182e-06


DD  step 719999  vol min/aver 0.621  load imb.: force  5.4%  pme mesh/force 0.634
           Step           Time
         720000     1440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48057e+03    2.68222e+04    1.80948e+04    1.66491e+03   -3.98218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06929e+03    1.56002e+05    6.12450e+05   -3.51760e+04   -4.51481e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47936e+04   -3.69659e+06    7.23446e+05   -2.97314e+06   -2.85529e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10151e+02   -2.06005e+02    3.92273e+01    4.39050e-06


DD  step 724999  vol min/aver 0.625  load imb.: force  4.0%  pme mesh/force 0.621
           Step           Time
         725000     1450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76006e+03    2.64600e+04    1.80386e+04    1.61906e+03   -4.06621e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10215e+03    1.55402e+05    6.12208e+05   -3.51955e+04   -4.51731e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44537e+04   -3.70053e+06    7.22722e+05   -2.97781e+06   -2.85448e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09840e+02   -2.06233e+02   -1.39532e+01    4.56207e-06


DD  step 729999  vol min/aver 0.621  load imb.: force  3.6%  pme mesh/force 0.598
           Step           Time
         730000     1460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56511e+03    2.63029e+04    1.79455e+04    1.62757e+03   -3.90757e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12701e+03    1.55845e+05    6.12381e+05   -3.52417e+04   -4.51998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50402e+04   -3.70230e+06    7.23917e+05   -2.97838e+06   -2.85361e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10353e+02   -2.06774e+02    1.14453e+01    4.60154e-06


DD  step 734999  vol min/aver 0.629  load imb.: force  4.3%  pme mesh/force 0.637
           Step           Time
         735000     1470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56544e+03    2.66356e+04    1.81141e+04    1.62446e+03   -3.99269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20624e+03    1.56052e+05    6.11095e+05   -3.51021e+04   -4.51454e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50791e+04   -3.69726e+06    7.22978e+05   -2.97428e+06   -2.85276e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09951e+02   -2.05141e+02   -3.00955e+01    4.60495e-06


DD  step 739999  vol min/aver 0.644  load imb.: force  4.1%  pme mesh/force 0.628
           Step           Time
         740000     1480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76820e+03    2.62019e+04    1.79368e+04    1.63227e+03   -4.02397e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07458e+03    1.55930e+05    6.12313e+05   -3.51511e+04   -4.51717e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48445e+04   -3.69964e+06    7.23016e+05   -2.97662e+06   -2.85191e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09967e+02   -2.05713e+02    1.69087e+00    4.62489e-06


DD  step 744999  vol min/aver 0.654  load imb.: force  4.6%  pme mesh/force 0.624
           Step           Time
         745000     1490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37849e+03    2.59625e+04    1.80718e+04    1.68034e+03   -4.03370e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04290e+03    1.56576e+05    6.12664e+05   -3.51996e+04   -4.52005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48962e+04   -3.70201e+06    7.22862e+05   -2.97915e+06   -2.85107e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09901e+02   -2.06280e+02   -4.04721e+01    4.54890e-06


DD  step 749999  vol min/aver 0.624  load imb.: force  6.5%  pme mesh/force 0.683
           Step           Time
         750000     1500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.79999e+03    2.65722e+04    1.82317e+04    1.63025e+03   -4.04823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14485e+03    1.55828e+05    6.11324e+05   -3.51335e+04   -4.51409e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49350e+04   -3.69681e+06    7.23114e+05   -2.97369e+06   -2.85021e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10009e+02   -2.05507e+02   -3.48714e+01    4.46392e-06


DD  step 754999  vol min/aver 0.614  load imb.: force  4.4%  pme mesh/force 0.628
           Step           Time
         755000     1510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51037e+03    2.68735e+04    1.82206e+04    1.59860e+03   -4.03126e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16187e+03    1.56059e+05    6.14906e+05   -3.51621e+04   -4.51473e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48536e+04   -3.69374e+06    7.21866e+05   -2.97188e+06   -2.84939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09474e+02   -2.05842e+02    7.79027e+01    4.50152e-06


DD  step 759999  vol min/aver 0.609  load imb.: force  3.8%  pme mesh/force 0.636
           Step           Time
         760000     1520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30787e+03    2.64512e+04    1.80896e+04    1.56195e+03   -3.94000e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29607e+03    1.56051e+05    6.15010e+05   -3.52035e+04   -4.52321e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47955e+04   -3.70279e+06    7.23870e+05   -2.97892e+06   -2.84860e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10333e+02   -2.06326e+02    6.06412e+01    4.56667e-06


DD  step 764999  vol min/aver 0.618  load imb.: force  3.7%  pme mesh/force 0.612
           Step           Time
         765000     1530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61705e+03    2.67812e+04    1.80941e+04    1.61128e+03   -3.88641e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16362e+03    1.56139e+05    6.11555e+05   -3.51936e+04   -4.51481e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48609e+04   -3.69707e+06    7.24311e+05   -2.97276e+06   -2.84771e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10522e+02   -2.06210e+02    4.19933e+00    4.51095e-06


DD  step 769999  vol min/aver 0.638  load imb.: force  3.9%  pme mesh/force 0.621
           Step           Time
         770000     1540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56366e+03    2.63166e+04    1.79994e+04    1.64094e+03   -4.02786e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10432e+03    1.55519e+05    6.11677e+05   -3.52197e+04   -4.51837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49436e+04   -3.70185e+06    7.22452e+05   -2.97940e+06   -2.84694e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09725e+02   -2.06516e+02    3.15540e+00    4.52746e-06


DD  step 774999  vol min/aver 0.635  load imb.: force  3.9%  pme mesh/force 0.628
           Step           Time
         775000     1550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49312e+03    2.69943e+04    1.83067e+04    1.69440e+03   -4.10500e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24947e+03    1.56153e+05    6.15175e+05   -3.51427e+04   -4.52125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49745e+04   -3.69946e+06    7.22146e+05   -2.97731e+06   -2.84598e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09594e+02   -2.05616e+02    2.50154e+01    4.49859e-06


DD  step 779999  vol min/aver 0.643  load imb.: force  4.3%  pme mesh/force 0.626
           Step           Time
         780000     1560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46146e+03    2.67203e+04    1.79235e+04    1.65018e+03   -4.03654e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17290e+03    1.56980e+05    6.09844e+05   -3.51309e+04   -4.51445e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45454e+04   -3.69832e+06    7.23526e+05   -2.97479e+06   -2.84521e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10185e+02   -2.05478e+02   -5.46409e+01    4.49635e-06


DD  step 784999  vol min/aver 0.621  load imb.: force  3.8%  pme mesh/force 0.614
           Step           Time
         785000     1570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62096e+03    2.68436e+04    1.82078e+04    1.55295e+03   -3.99066e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16902e+03    1.55740e+05    6.13138e+05   -3.52144e+04   -4.51999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50202e+04   -3.70090e+06    7.24924e+05   -2.97598e+06   -2.84433e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10785e+02   -2.06454e+02    3.77616e+01    4.58556e-06


DD  step 789999  vol min/aver 0.628  load imb.: force  3.7%  pme mesh/force 0.618
           Step           Time
         790000     1580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73433e+03    2.62685e+04    1.80737e+04    1.59528e+03   -3.95695e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09930e+03    1.55934e+05    6.12035e+05   -3.52370e+04   -4.51740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47427e+04   -3.70012e+06    7.23618e+05   -2.97650e+06   -2.84357e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10225e+02   -2.06719e+02    6.21648e+00    4.59830e-06


DD  step 794999  vol min/aver 0.663  load imb.: force  4.9%  pme mesh/force 0.639
           Step           Time
         795000     1590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.80057e+03    2.69483e+04    1.80758e+04    1.64883e+03   -3.90562e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99377e+03    1.55723e+05    6.11886e+05   -3.51123e+04   -4.51604e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50690e+04   -3.69792e+06    7.24765e+05   -2.97315e+06   -2.84269e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10717e+02   -2.05260e+02   -5.23595e+01    4.64993e-06


DD  step 799999  vol min/aver 0.631  load imb.: force  6.5%  pme mesh/force 0.670
           Step           Time
         800000     1600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53513e+03    2.63320e+04    1.79916e+04    1.63258e+03   -3.83728e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.31938e+03    1.55940e+05    6.14821e+05   -3.51666e+04   -4.51922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48222e+04   -3.69883e+06    7.20984e+05   -2.97785e+06   -2.84182e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09096e+02   -2.05895e+02    8.80632e+01    4.58899e-06


DD  step 804999  vol min/aver 0.639  load imb.: force  4.8%  pme mesh/force 0.624
           Step           Time
         805000     1610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.92062e+03    2.62974e+04    1.81014e+04    1.63772e+03   -4.03452e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06923e+03    1.56036e+05    6.14290e+05   -3.51756e+04   -4.52113e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48438e+04   -3.70114e+06    7.21710e+05   -2.97943e+06   -2.84097e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09407e+02   -2.06000e+02    8.82587e+00    4.47898e-06


DD  step 809999  vol min/aver 0.636  load imb.: force  3.6%  pme mesh/force 0.612
           Step           Time
         810000     1620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60955e+03    2.68545e+04    1.81324e+04    1.62601e+03   -3.93890e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23684e+03    1.56287e+05    6.15305e+05   -3.51931e+04   -4.52076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48990e+04   -3.69895e+06    7.24820e+05   -2.97413e+06   -2.84015e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10740e+02   -2.06205e+02    9.21892e+01    4.49612e-06


DD  step 814999  vol min/aver 0.637  load imb.: force  3.6%  pme mesh/force 0.602
           Step           Time
         815000     1630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34585e+03    2.65808e+04    1.82536e+04    1.64245e+03   -3.90936e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19566e+03    1.56324e+05    6.08117e+05   -3.51014e+04   -4.50960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52543e+04   -3.69490e+06    7.24937e+05   -2.96996e+06   -2.83930e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10790e+02   -2.05132e+02   -1.06622e+02    4.50364e-06


DD  step 819999  vol min/aver 0.638  load imb.: force  3.9%  pme mesh/force 0.631
           Step           Time
         820000     1640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63458e+03    2.64602e+04    1.81373e+04    1.68666e+03   -4.00953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12386e+03    1.56113e+05    6.14990e+05   -3.51671e+04   -4.51960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47671e+04   -3.69887e+06    7.23082e+05   -2.97578e+06   -2.83845e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09995e+02   -2.05901e+02    4.58046e+01    4.66892e-06


DD  step 824999  vol min/aver 0.647  load imb.: force  3.7%  pme mesh/force 0.598
           Step           Time
         825000     1650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51093e+03    2.67358e+04    1.79622e+04    1.65280e+03   -3.90946e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22223e+03    1.56435e+05    6.14777e+05   -3.51834e+04   -4.51941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49337e+04   -3.69827e+06    7.21106e+05   -2.97717e+06   -2.83758e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09148e+02   -2.06091e+02    7.85891e+01    4.64106e-06


DD  step 829999  vol min/aver 0.643  load imb.: force  6.3%  pme mesh/force 0.664
           Step           Time
         830000     1660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46308e+03    2.61535e+04    1.78981e+04    1.60936e+03   -3.91413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06575e+03    1.56629e+05    6.13214e+05   -3.51408e+04   -4.51900e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51476e+04   -3.69987e+06    7.19853e+05   -2.98002e+06   -2.83679e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08611e+02   -2.05593e+02   -5.36526e+00    4.63892e-06


DD  step 834999  vol min/aver 0.623  load imb.: force  3.5%  pme mesh/force 0.615
           Step           Time
         835000     1670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51304e+03    2.66326e+04    1.81507e+04    1.66377e+03   -3.95030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22102e+03    1.55833e+05    6.11858e+05   -3.52114e+04   -4.51750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48730e+04   -3.69991e+06    7.23296e+05   -2.97662e+06   -2.83592e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10087e+02   -2.06419e+02    1.39848e+00    4.52407e-06


DD  step 839999  vol min/aver 0.641  load imb.: force  4.1%  pme mesh/force 0.625
           Step           Time
         840000     1680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64531e+03    2.66487e+04    1.79860e+04    1.55003e+03   -3.82804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11250e+03    1.56033e+05    6.17330e+05   -3.52121e+04   -4.52268e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45818e+04   -3.69984e+06    7.21808e+05   -2.97803e+06   -2.83499e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09449e+02   -2.06427e+02    8.58103e+01    4.64205e-06


DD  step 844999  vol min/aver 0.657  load imb.: force  4.0%  pme mesh/force 0.623
           Step           Time
         845000     1690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25485e+03    2.69539e+04    1.78762e+04    1.59960e+03   -4.01812e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04042e+03    1.55756e+05    6.12786e+05   -3.51724e+04   -4.51818e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50803e+04   -3.70002e+06    7.23341e+05   -2.97668e+06   -2.83420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10106e+02   -2.05963e+02    9.31682e+00    4.45483e-06


DD  step 849999  vol min/aver 0.605  load imb.: force  4.1%  pme mesh/force 0.603
           Step           Time
         850000     1700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74606e+03    2.61716e+04    1.79642e+04    1.59577e+03   -4.09704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16850e+03    1.55567e+05    6.13903e+05   -3.51520e+04   -4.51930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49684e+04   -3.70046e+06    7.23055e+05   -2.97741e+06   -2.83335e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09983e+02   -2.05724e+02   -7.98956e+00    4.48935e-06


DD  step 854999  vol min/aver 0.632  load imb.: force  4.0%  pme mesh/force 0.607
           Step           Time
         855000     1710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64627e+03    2.60403e+04    1.79793e+04    1.62949e+03   -4.16607e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03408e+03    1.56498e+05    6.09715e+05   -3.52186e+04   -4.51408e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52857e+04   -3.69863e+06    7.20892e+05   -2.97774e+06   -2.83252e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09056e+02   -2.06503e+02   -4.56244e+01    4.48908e-06


DD  step 859999  vol min/aver 0.641  load imb.: force  6.2%  pme mesh/force 0.652
           Step           Time
         860000     1720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60621e+03    2.62800e+04    1.82258e+04    1.62591e+03   -3.96966e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15384e+03    1.56560e+05    6.14541e+05   -3.51249e+04   -4.52433e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48424e+04   -3.70359e+06    7.20484e+05   -2.98311e+06   -2.83159e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08881e+02   -2.05407e+02   -1.67712e+01    4.61266e-06


DD  step 864999  vol min/aver 0.630  load imb.: force  4.0%  pme mesh/force 0.616
           Step           Time
         865000     1730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47854e+03    2.64892e+04    1.78486e+04    1.59242e+03   -3.88097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18464e+03    1.55554e+05    6.09021e+05   -3.51950e+04   -4.51379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49171e+04   -3.69978e+06    7.22215e+05   -2.97757e+06   -2.83073e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09623e+02   -2.06227e+02   -6.16372e+01    4.59082e-06


DD  step 869999  vol min/aver 0.607  load imb.: force  4.0%  pme mesh/force 0.621
           Step           Time
         870000     1740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65670e+03    2.65968e+04    1.81691e+04    1.69064e+03   -4.11181e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29499e+03    1.55724e+05    6.07128e+05   -3.51737e+04   -4.51102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49854e+04   -3.69806e+06    7.22182e+05   -2.97588e+06   -2.82988e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09609e+02   -2.05978e+02   -6.64278e+01    4.54885e-06


DD  step 874999  vol min/aver 0.644  load imb.: force  4.0%  pme mesh/force 0.609
           Step           Time
         875000     1750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57446e+03    2.63743e+04    1.79137e+04    1.60292e+03   -3.94777e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10170e+03    1.57028e+05    6.14005e+05   -3.51780e+04   -4.51986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47682e+04   -3.69962e+06    7.25521e+05   -2.97410e+06   -2.82908e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11041e+02   -2.06028e+02    3.88592e+01    4.59215e-06


DD  step 879999  vol min/aver 0.643  load imb.: force  6.3%  pme mesh/force 0.654
           Step           Time
         880000     1760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51569e+03    2.67109e+04    1.78528e+04    1.58741e+03   -3.98850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16237e+03    1.55854e+05    6.14207e+05   -3.51903e+04   -4.52033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49506e+04   -3.70067e+06    7.22111e+05   -2.97856e+06   -2.82816e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09579e+02   -2.06172e+02    3.36191e+01    4.70629e-06


DD  step 884999  vol min/aver 0.624  load imb.: force  4.0%  pme mesh/force 0.613
           Step           Time
         885000     1770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62772e+03    2.63158e+04    1.80085e+04    1.61471e+03   -4.01568e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98988e+03    1.56364e+05    6.19215e+05   -3.52481e+04   -4.52850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45700e+04   -3.70405e+06    7.21938e+05   -2.98212e+06   -2.82729e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09505e+02   -2.06849e+02    1.19630e+02    4.60987e-06


DD  step 889999  vol min/aver 0.638  load imb.: force  5.0%  pme mesh/force 0.610
           Step           Time
         890000     1780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40735e+03    2.64270e+04    1.77968e+04    1.59624e+03   -3.99867e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16954e+03    1.57168e+05    6.13625e+05   -3.51617e+04   -4.51968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48555e+04   -3.69979e+06    7.23122e+05   -2.97667e+06   -2.82649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10012e+02   -2.05837e+02   -1.05964e+01    4.53586e-06


DD  step 894999  vol min/aver 0.609  load imb.: force  4.1%  pme mesh/force 0.616
           Step           Time
         895000     1790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51088e+03    2.65245e+04    1.80950e+04    1.63514e+03   -4.11866e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09897e+03    1.56110e+05    6.16181e+05   -3.51547e+04   -4.52029e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50291e+04   -3.69837e+06    7.23326e+05   -2.97505e+06   -2.82560e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10100e+02   -2.05756e+02    5.51698e+01    4.59164e-06


DD  step 899999  vol min/aver 0.658  load imb.: force  3.5%  pme mesh/force 0.623
           Step           Time
         900000     1800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59512e+03    2.63011e+04    1.78021e+04    1.61229e+03   -3.98709e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07189e+03    1.55562e+05    6.10410e+05   -3.51500e+04   -4.51745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51094e+04   -3.70213e+06    7.24159e+05   -2.97797e+06   -2.82484e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10457e+02   -2.05701e+02   -4.54397e+01    4.70478e-06


DD  step 904999  vol min/aver 0.644  load imb.: force  3.6%  pme mesh/force 0.660
           Step           Time
         905000     1810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68791e+03    2.65878e+04    1.79645e+04    1.70286e+03   -4.06918e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03172e+03    1.56397e+05    6.12791e+05   -3.52124e+04   -4.51992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47967e+04   -3.70125e+06    7.25559e+05   -2.97569e+06   -2.82392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11057e+02   -2.06430e+02    8.62598e+00    4.65524e-06


DD  step 909999  vol min/aver 0.628  load imb.: force  3.4%  pme mesh/force 0.609
           Step           Time
         910000     1820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53371e+03    2.66782e+04    1.79603e+04    1.67860e+03   -4.05462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15702e+03    1.55656e+05    6.16603e+05   -3.51754e+04   -4.52652e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46631e+04   -3.70482e+06    7.23261e+05   -2.98156e+06   -2.82307e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10072e+02   -2.05997e+02    2.58521e+01    4.58525e-06


DD  step 914999  vol min/aver 0.651  load imb.: force  5.0%  pme mesh/force 0.619
           Step           Time
         915000     1830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.82258e+03    2.64275e+04    1.79673e+04    1.58994e+03   -3.97063e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05666e+03    1.56206e+05    6.15862e+05   -3.51990e+04   -4.52291e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50269e+04   -3.70112e+06    7.21003e+05   -2.98011e+06   -2.82215e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09104e+02   -2.06274e+02    3.23070e+01    4.47658e-06


DD  step 919999  vol min/aver 0.654  load imb.: force  3.5%  pme mesh/force 0.611
           Step           Time
         920000     1840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51150e+03    2.64859e+04    1.81200e+04    1.60610e+03   -3.98257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10190e+03    1.56209e+05    6.13579e+05   -3.51398e+04   -4.51868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46568e+04   -3.69953e+06    7.23962e+05   -2.97557e+06   -2.82138e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10372e+02   -2.05582e+02    5.13695e+00    4.48840e-06


DD  step 924999  vol min/aver 0.664  load imb.: force  6.4%  pme mesh/force 0.656
           Step           Time
         925000     1850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26072e+03    2.61335e+04    1.81933e+04    1.59083e+03   -3.98214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25098e+03    1.56578e+05    6.11087e+05   -3.51420e+04   -4.51747e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48872e+04   -3.70061e+06    7.26455e+05   -2.97415e+06   -2.82058e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11441e+02   -2.05607e+02   -1.87132e+01    4.47106e-06


DD  step 929999  vol min/aver 0.672  load imb.: force  4.4%  pme mesh/force 0.610
           Step           Time
         930000     1860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53249e+03    2.67885e+04    1.83396e+04    1.56439e+03   -4.07027e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15651e+03    1.56913e+05    6.10944e+05   -3.51740e+04   -4.51674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51102e+04   -3.69864e+06    7.21338e+05   -2.97730e+06   -2.81966e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09247e+02   -2.05981e+02   -3.08370e+01    4.52844e-06


DD  step 934999  vol min/aver 0.660  load imb.: force  6.5%  pme mesh/force 0.691
           Step           Time
         935000     1870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.89762e+03    2.62332e+04    1.81004e+04    1.61503e+03   -4.02907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06206e+03    1.56188e+05    6.06873e+05   -3.51309e+04   -4.51119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46999e+04   -3.69868e+06    7.21979e+05   -2.97670e+06   -2.81886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09522e+02   -2.05477e+02   -1.38682e+02    4.54587e-06


DD  step 939999  vol min/aver 0.647  load imb.: force  3.7%  pme mesh/force 0.607
           Step           Time
         940000     1880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76840e+03    2.65614e+04    1.80729e+04    1.63477e+03   -4.06187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11469e+03    1.55743e+05    6.12109e+05   -3.51942e+04   -4.52037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48843e+04   -3.70274e+06    7.23945e+05   -2.97879e+06   -2.81799e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10365e+02   -2.06217e+02   -4.17819e+01    4.64547e-06


DD  step 944999  vol min/aver 0.644  load imb.: force  5.1%  pme mesh/force 0.641
           Step           Time
         945000     1890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42418e+03    2.69348e+04    1.81523e+04    1.67013e+03   -4.02897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13529e+03    1.56584e+05    6.10507e+05   -3.51887e+04   -4.51684e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49231e+04   -3.69972e+06    7.23120e+05   -2.97660e+06   -2.81715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10012e+02   -2.06153e+02   -4.30656e+01    4.75879e-06


DD  step 949999  vol min/aver 0.672  load imb.: force  4.4%  pme mesh/force 0.629
           Step           Time
         950000     1900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58203e+03    2.61206e+04    1.81037e+04    1.60606e+03   -3.94061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25248e+03    1.56538e+05    6.12042e+05   -3.51605e+04   -4.51928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49290e+04   -3.70120e+06    7.23531e+05   -2.97767e+06   -2.81634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10188e+02   -2.05823e+02   -2.67886e+01    4.63660e-06

Writing checkpoint, step 952400 at Tue Jan 31 09:40:39 2023



DD  step 954999  vol min/aver 0.672  load imb.: force  5.0%  pme mesh/force 0.639
           Step           Time
         955000     1910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58263e+03    2.68454e+04    1.80565e+04    1.59300e+03   -4.00429e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10067e+03    1.56063e+05    6.13174e+05   -3.51519e+04   -4.51635e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48159e+04   -3.69727e+06    7.21215e+05   -2.97606e+06   -2.81543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09195e+02   -2.05723e+02   -2.97743e+00    4.68044e-06


DD  step 959999  vol min/aver 0.663  load imb.: force  5.8%  pme mesh/force 0.650
           Step           Time
         960000     1920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59470e+03    2.69979e+04    1.79178e+04    1.64154e+03   -4.00492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23100e+03    1.56009e+05    6.12306e+05   -3.51592e+04   -4.51767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49555e+04   -3.69918e+06    7.23435e+05   -2.97574e+06   -2.81453e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10146e+02   -2.05808e+02   -1.47247e-02    4.55062e-06


DD  step 964999  vol min/aver 0.669  load imb.: force  4.0%  pme mesh/force 0.616
           Step           Time
         965000     1930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66256e+03    2.65377e+04    1.80920e+04    1.53546e+03   -3.99910e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16741e+03    1.56470e+05    6.11270e+05   -3.51627e+04   -4.51550e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48577e+04   -3.69807e+06    7.22062e+05   -2.97601e+06   -2.81373e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09558e+02   -2.05849e+02   -2.96750e+00    4.62732e-06


DD  step 969999  vol min/aver 0.653  load imb.: force  3.8%  pme mesh/force 0.617
           Step           Time
         970000     1940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37199e+03    2.66148e+04    1.79027e+04    1.64693e+03   -3.98259e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09977e+03    1.56451e+05    6.12331e+05   -3.52012e+04   -4.51938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47710e+04   -3.70138e+06    7.21388e+05   -2.97999e+06   -2.81291e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09269e+02   -2.06299e+02   -3.25553e+01    4.59919e-06


DD  step 974999  vol min/aver 0.670  load imb.: force  3.6%  pme mesh/force 0.611
           Step           Time
         975000     1950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74971e+03    2.70911e+04    1.80619e+04    1.50722e+03   -4.01646e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12394e+03    1.55930e+05    6.15388e+05   -3.51374e+04   -4.51902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50067e+04   -3.69732e+06    7.22456e+05   -2.97486e+06   -2.81201e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09727e+02   -2.05554e+02    4.00425e+01    4.53962e-06


DD  step 979999  vol min/aver 0.655  load imb.: force  4.0%  pme mesh/force 0.619
           Step           Time
         980000     1960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69781e+03    2.62667e+04    1.78667e+04    1.56397e+03   -4.04885e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21009e+03    1.55815e+05    6.14752e+05   -3.51986e+04   -4.52205e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47735e+04   -3.70235e+06    7.21545e+05   -2.98081e+06   -2.81117e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09336e+02   -2.06270e+02    5.80447e+01    4.47619e-06


DD  step 984999  vol min/aver 0.674  load imb.: force  3.9%  pme mesh/force 0.607
           Step           Time
         985000     1970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27277e+03    2.65442e+04    1.79008e+04    1.64799e+03   -3.95319e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12923e+03    1.56517e+05    6.13142e+05   -3.52344e+04   -4.52238e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47303e+04   -3.70368e+06    7.24040e+05   -2.97964e+06   -2.81035e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10406e+02   -2.06688e+02    5.68863e+01    4.54784e-06


DD  step 989999  vol min/aver 0.654  load imb.: force  4.0%  pme mesh/force 0.604
           Step           Time
         990000     1980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.95350e+03    2.69596e+04    1.80217e+04    1.66737e+03   -4.08018e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13387e+03    1.56053e+05    6.13737e+05   -3.51290e+04   -4.51499e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48099e+04   -3.69486e+06    7.23825e+05   -2.97104e+06   -2.80944e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10314e+02   -2.05456e+02    2.89562e+01    4.55031e-06


DD  step 994999  vol min/aver 0.678  load imb.: force  5.0%  pme mesh/force 0.638
           Step           Time
         995000     1990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53921e+03    2.66485e+04    1.81263e+04    1.58102e+03   -3.98112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24477e+03    1.56130e+05    6.10461e+05   -3.51447e+04   -4.51480e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48556e+04   -3.69834e+06    7.24588e+05   -2.97375e+06   -2.80860e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10641e+02   -2.05639e+02    2.54391e+01    4.58028e-06


DD  step 999999  vol min/aver 0.681  load imb.: force  4.8%  pme mesh/force 0.628
           Step           Time
        1000000     2000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41264e+03    2.64816e+04    1.79349e+04    1.62734e+03   -4.10655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20650e+03    1.56480e+05    6.14123e+05   -3.52277e+04   -4.52348e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49160e+04   -3.70363e+06    7.24462e+05   -2.97917e+06   -2.80783e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10587e+02   -2.06610e+02    4.62517e+01    4.53281e-06


DD  step 1004999  vol min/aver 0.665  load imb.: force  3.4%  pme mesh/force 0.609
           Step           Time
        1005000     2010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62777e+03    2.66866e+04    1.78509e+04    1.58282e+03   -4.07608e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11193e+03    1.56868e+05    6.13362e+05   -3.52044e+04   -4.51900e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47273e+04   -3.69946e+06    7.21654e+05   -2.97781e+06   -2.80692e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09383e+02   -2.06337e+02   -5.79358e+00    4.48028e-06


DD  step 1009999  vol min/aver 0.656  load imb.: force  5.5%  pme mesh/force 0.641
           Step           Time
        1010000     2020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66086e+03    2.66290e+04    1.80281e+04    1.57205e+03   -4.03989e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98491e+03    1.56501e+05    6.13326e+05   -3.52026e+04   -4.52341e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51940e+04   -3.70375e+06    7.20698e+05   -2.98305e+06   -2.80602e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08973e+02   -2.06316e+02   -2.43561e+01    4.50001e-06


DD  step 1014999  vol min/aver 0.640  load imb.: force  3.7%  pme mesh/force 0.616
           Step           Time
        1015000     2030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.91944e+03    2.64721e+04    1.79807e+04    1.56213e+03   -4.08322e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22015e+03    1.57040e+05    6.11611e+05   -3.51417e+04   -4.51470e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50524e+04   -3.69607e+06    7.24658e+05   -2.97141e+06   -2.80523e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10671e+02   -2.05604e+02    9.20259e+00    4.65495e-06


DD  step 1019999  vol min/aver 0.670  load imb.: force  3.9%  pme mesh/force 0.604
           Step           Time
        1020000     2040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47075e+03    2.73438e+04    1.80103e+04    1.60599e+03   -4.08062e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24698e+03    1.56442e+05    6.14458e+05   -3.51359e+04   -4.52170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49373e+04   -3.70040e+06    7.23476e+05   -2.97692e+06   -2.80432e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10164e+02   -2.05536e+02    5.27512e+01    4.49050e-06


DD  step 1024999  vol min/aver 0.667  load imb.: force  4.3%  pme mesh/force 0.615
           Step           Time
        1025000     2050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47192e+03    2.61735e+04    1.80776e+04    1.65907e+03   -4.05227e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12241e+03    1.56843e+05    6.13519e+05   -3.51525e+04   -4.51995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50569e+04   -3.70023e+06    7.20365e+05   -2.97987e+06   -2.80352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08830e+02   -2.05730e+02    1.68384e+01    4.58607e-06


DD  step 1029999  vol min/aver 0.679  load imb.: force  3.7%  pme mesh/force 0.633
           Step           Time
        1030000     2060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58483e+03    2.64870e+04    1.80808e+04    1.64669e+03   -4.11966e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07504e+03    1.56438e+05    6.09493e+05   -3.51467e+04   -4.51446e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50105e+04   -3.69891e+06    7.23652e+05   -2.97526e+06   -2.80268e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10240e+02   -2.05662e+02   -9.74034e+01    4.42117e-06


DD  step 1034999  vol min/aver 0.653  load imb.: force  3.9%  pme mesh/force 0.617
           Step           Time
        1035000     2070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53306e+03    2.66879e+04    1.80044e+04    1.54279e+03   -3.94694e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09491e+03    1.56973e+05    6.13320e+05   -3.51886e+04   -4.52034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48430e+04   -3.70047e+06    7.25553e+05   -2.97492e+06   -2.80185e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11054e+02   -2.06152e+02    1.61324e+01    4.49758e-06


DD  step 1039999  vol min/aver 0.670  load imb.: force  5.2%  pme mesh/force 0.624
           Step           Time
        1040000     2080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64020e+03    2.65630e+04    1.82252e+04    1.72968e+03   -4.06238e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17063e+03    1.56633e+05    6.12402e+05   -3.51613e+04   -4.52040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50062e+04   -3.70125e+06    7.23140e+05   -2.97811e+06   -2.80099e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10020e+02   -2.05833e+02   -2.70779e+01    4.57045e-06


DD  step 1044999  vol min/aver 0.680  load imb.: force  5.3%  pme mesh/force 0.634
           Step           Time
        1045000     2090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50866e+03    2.64915e+04    1.80769e+04    1.62627e+03   -4.06229e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13204e+03    1.56830e+05    6.09329e+05   -3.51538e+04   -4.51215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50205e+04   -3.69635e+06    7.23695e+05   -2.97266e+06   -2.80016e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10258e+02   -2.05745e+02   -5.41784e+01    4.52095e-06


DD  step 1049999  vol min/aver 0.691  load imb.: force  3.7%  pme mesh/force 0.599
           Step           Time
        1050000     2100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38483e+03    2.65046e+04    1.79088e+04    1.59599e+03   -3.99348e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09618e+03    1.56647e+05    6.12753e+05   -3.52446e+04   -4.51765e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49207e+04   -3.69908e+06    7.23028e+05   -2.97605e+06   -2.79924e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09972e+02   -2.06808e+02    4.33613e+01    4.61072e-06


DD  step 1054999  vol min/aver 0.657  load imb.: force  3.3%  pme mesh/force 0.617
           Step           Time
        1055000     2110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76987e+03    2.62765e+04    1.80966e+04    1.61969e+03   -3.99351e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15293e+03    1.56821e+05    6.09552e+05   -3.51639e+04   -4.51360e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46886e+04   -3.69778e+06    7.22628e+05   -2.97515e+06   -2.79840e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09800e+02   -2.05864e+02   -1.24506e+00    4.55269e-06


DD  step 1059999  vol min/aver 0.670  load imb.: force  4.2%  pme mesh/force 0.615
           Step           Time
        1060000     2120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43479e+03    2.69845e+04    1.79810e+04    1.62940e+03   -3.96425e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19475e+03    1.56775e+05    6.08358e+05   -3.51867e+04   -4.51096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50357e+04   -3.69572e+06    7.24386e+05   -2.97133e+06   -2.79755e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10554e+02   -2.06129e+02   -3.13873e+01    4.56356e-06


DD  step 1064999  vol min/aver 0.672  load imb.: force  4.1%  pme mesh/force 0.621
           Step           Time
        1065000     2130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59614e+03    2.67212e+04    1.79634e+04    1.69549e+03   -4.00816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10764e+03    1.56710e+05    6.12546e+05   -3.51889e+04   -4.51924e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46703e+04   -3.70043e+06    7.22164e+05   -2.97826e+06   -2.79673e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09602e+02   -2.06155e+02   -1.69893e+01    4.53765e-06


DD  step 1069999  vol min/aver 0.635  load imb.: force  3.5%  pme mesh/force 0.630
           Step           Time
        1070000     2140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71829e+03    2.63130e+04    1.78089e+04    1.55394e+03   -4.04056e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04059e+03    1.56893e+05    6.11031e+05   -3.51524e+04   -4.51862e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50870e+04   -3.70136e+06    7.21560e+05   -2.97980e+06   -2.79590e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09343e+02   -2.05729e+02   -6.63576e+01    4.51604e-06


DD  step 1074999  vol min/aver 0.632  load imb.: force  4.1%  pme mesh/force 0.610
           Step           Time
        1075000     2150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36394e+03    2.63718e+04    1.82231e+04    1.60068e+03   -3.95109e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23802e+03    1.56387e+05    6.10178e+05   -3.51129e+04   -4.51540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49963e+04   -3.69911e+06    7.23757e+05   -2.97535e+06   -2.79514e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10284e+02   -2.05267e+02   -1.26457e+01    4.54554e-06


DD  step 1079999  vol min/aver 0.659  load imb.: force  4.1%  pme mesh/force 0.617
           Step           Time
        1080000     2160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.94016e+03    2.75685e+04    1.80006e+04    1.61422e+03   -4.11115e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01080e+03    1.56470e+05    6.13068e+05   -3.51489e+04   -4.51645e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52082e+04   -3.69583e+06    7.22891e+05   -2.97294e+06   -2.79416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09913e+02   -2.05688e+02   -7.51370e+00    4.47795e-06


DD  step 1084999  vol min/aver 0.666  load imb.: force  4.4%  pme mesh/force 0.610
           Step           Time
        1085000     2170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43737e+03    2.66965e+04    1.82324e+04    1.70711e+03   -4.04807e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22864e+03    1.56807e+05    6.13115e+05   -3.51451e+04   -4.51940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50213e+04   -3.69935e+06    7.22639e+05   -2.97671e+06   -2.79332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09805e+02   -2.05643e+02    1.93378e+01    4.53881e-06


DD  step 1089999  vol min/aver 0.627  load imb.: force  4.4%  pme mesh/force 0.610
           Step           Time
        1090000     2180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.94129e+03    2.67470e+04    1.78862e+04    1.60839e+03   -3.99723e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11320e+03    1.56404e+05    6.12758e+05   -3.51744e+04   -4.52125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49321e+04   -3.70204e+06    7.22014e+05   -2.98002e+06   -2.79248e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09537e+02   -2.05986e+02   -3.85926e+01    4.45234e-06


DD  step 1094999  vol min/aver 0.677  load imb.: force  3.6%  pme mesh/force 0.624
           Step           Time
        1095000     2190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76941e+03    2.69846e+04    1.81379e+04    1.67781e+03   -3.99610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04266e+03    1.56722e+05    6.12456e+05   -3.51284e+04   -4.51499e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50275e+04   -3.69529e+06    7.25414e+05   -2.96988e+06   -2.79166e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10995e+02   -2.05448e+02    1.38761e+01    4.66540e-06


DD  step 1099999  vol min/aver 0.651  load imb.: force  6.8%  pme mesh/force 0.689
           Step           Time
        1100000     2200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74257e+03    2.66745e+04    1.80994e+04    1.57491e+03   -4.00018e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14111e+03    1.56851e+05    6.10404e+05   -3.51298e+04   -4.51321e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51724e+04   -3.69568e+06    7.24017e+05   -2.97167e+06   -2.79081e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10396e+02   -2.05465e+02   -4.11591e+01    4.53384e-06


DD  step 1104999  vol min/aver 0.666  load imb.: force  4.1%  pme mesh/force 0.608
           Step           Time
        1105000     2210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42909e+03    2.64393e+04    1.81528e+04    1.55250e+03   -3.93027e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02611e+03    1.55885e+05    6.13011e+05   -3.51982e+04   -4.51968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46797e+04   -3.70163e+06    7.25040e+05   -2.97659e+06   -2.78996e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10835e+02   -2.06264e+02    2.93959e+01    4.52694e-06


DD  step 1109999  vol min/aver 0.669  load imb.: force  3.4%  pme mesh/force 0.607
           Step           Time
        1110000     2220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58353e+03    2.66070e+04    1.80164e+04    1.60975e+03   -3.92286e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27606e+03    1.56672e+05    6.13515e+05   -3.51470e+04   -4.52022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47072e+04   -3.70030e+06    7.24776e+05   -2.97553e+06   -2.78910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10721e+02   -2.05665e+02    7.80806e+00    4.44543e-06


DD  step 1114999  vol min/aver 0.662  load imb.: force  4.8%  pme mesh/force 0.625
           Step           Time
        1115000     2230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.79683e+03    2.67077e+04    1.79029e+04    1.59197e+03   -3.97347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12628e+03    1.56474e+05    6.12418e+05   -3.51790e+04   -4.51907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50074e+04   -3.70020e+06    7.23883e+05   -2.97631e+06   -2.78829e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10338e+02   -2.06040e+02   -2.90291e+01    4.53912e-06


DD  step 1119999  vol min/aver 0.664  load imb.: force  3.8%  pme mesh/force 0.621
           Step           Time
        1120000     2240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27299e+03    2.60643e+04    1.78471e+04    1.68107e+03   -3.92217e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11952e+03    1.56757e+05    6.10671e+05   -3.52065e+04   -4.51972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47445e+04   -3.70370e+06    7.22586e+05   -2.98111e+06   -2.78750e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09783e+02   -2.06362e+02   -5.71200e+01    4.56314e-06


DD  step 1124999  vol min/aver 0.667  load imb.: force  4.9%  pme mesh/force 0.613
           Step           Time
        1125000     2250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39795e+03    2.65685e+04    1.79598e+04    1.77219e+03   -3.98185e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17653e+03    1.57351e+05    6.10762e+05   -3.51187e+04   -4.51559e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49107e+04   -3.69779e+06    7.22472e+05   -2.97532e+06   -2.78658e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09733e+02   -2.05335e+02   -1.69455e+01    4.68725e-06


DD  step 1129999  vol min/aver 0.647  load imb.: force  5.1%  pme mesh/force 0.638
           Step           Time
        1130000     2260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64315e+03    2.65774e+04    1.79869e+04    1.73970e+03   -4.05130e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08351e+03    1.56266e+05    6.13201e+05   -3.51089e+04   -4.51545e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52183e+04   -3.69590e+06    7.21676e+05   -2.97422e+06   -2.78571e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09392e+02   -2.05220e+02   -1.69374e+00    4.52162e-06


DD  step 1134999  vol min/aver 0.648  load imb.: force  4.1%  pme mesh/force 0.615
           Step           Time
        1135000     2270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45937e+03    2.66133e+04    1.78424e+04    1.60828e+03   -3.92713e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11418e+03    1.56587e+05    6.10935e+05   -3.51448e+04   -4.51540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48020e+04   -3.69851e+06    7.20277e+05   -2.97823e+06   -2.78487e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08793e+02   -2.05640e+02   -4.24469e+00    4.47485e-06


DD  step 1139999  vol min/aver 0.650  load imb.: force  4.2%  pme mesh/force 0.630
           Step           Time
        1140000     2280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36693e+03    2.65532e+04    1.80420e+04    1.50367e+03   -4.07626e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06804e+03    1.56459e+05    6.10216e+05   -3.51425e+04   -4.51424e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49298e+04   -3.69831e+06    7.24083e+05   -2.97423e+06   -2.78407e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10424e+02   -2.05612e+02   -5.81549e+01    4.63381e-06


DD  step 1144999  vol min/aver 0.661  load imb.: force  3.8%  pme mesh/force 0.617
           Step           Time
        1145000     2290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34456e+03    2.68166e+04    1.79876e+04    1.68302e+03   -3.97949e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04324e+03    1.56244e+05    6.15641e+05   -3.51774e+04   -4.51954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49743e+04   -3.69796e+06    7.23893e+05   -2.97406e+06   -2.78321e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10343e+02   -2.06021e+02    6.20638e+01    4.56648e-06


DD  step 1149999  vol min/aver 0.674  load imb.: force  7.6%  pme mesh/force 0.663
           Step           Time
        1150000     2300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.00180e+04    2.69769e+04    1.78386e+04    1.58500e+03   -4.06183e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07771e+03    1.56641e+05    6.12764e+05   -3.51936e+04   -4.51571e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50046e+04   -3.69606e+06    7.22106e+05   -2.97396e+06   -2.78229e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09577e+02   -2.06210e+02    1.79396e+00    4.58189e-06


DD  step 1154999  vol min/aver 0.669  load imb.: force  2.7%  pme mesh/force 0.615
           Step           Time
        1155000     2310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69507e+03    2.61170e+04    1.79132e+04    1.60699e+03   -4.07996e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19132e+03    1.56175e+05    6.14347e+05   -3.51854e+04   -4.52313e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50819e+04   -3.70326e+06    7.21473e+05   -2.98179e+06   -2.78150e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09305e+02   -2.06115e+02    2.54486e+00    4.59983e-06


DD  step 1159999  vol min/aver 0.680  load imb.: force  4.6%  pme mesh/force 0.642
           Step           Time
        1160000     2320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54292e+03    2.64311e+04    1.81531e+04    1.69758e+03   -4.08705e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05900e+03    1.56079e+05    6.11873e+05   -3.51513e+04   -4.51626e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49052e+04   -3.69876e+06    7.23210e+05   -2.97555e+06   -2.78068e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10050e+02   -2.05716e+02   -4.00752e+01    4.57497e-06


DD  step 1164999  vol min/aver 0.670  load imb.: force  5.0%  pme mesh/force 0.633
           Step           Time
        1165000     2330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47743e+03    2.65478e+04    1.79403e+04    1.48459e+03   -4.13315e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98313e+03    1.56790e+05    6.12451e+05   -3.52051e+04   -4.51963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47549e+04   -3.70154e+06    7.22875e+05   -2.97867e+06   -2.77981e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09906e+02   -2.06345e+02    1.01739e+01    4.60661e-06


DD  step 1169999  vol min/aver 0.684  load imb.: force  4.9%  pme mesh/force 0.628
           Step           Time
        1170000     2340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69441e+03    2.63855e+04    1.78209e+04    1.48140e+03   -4.04942e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05163e+03    1.56230e+05    6.13846e+05   -3.50961e+04   -4.52099e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50429e+04   -3.70158e+06    7.20126e+05   -2.98146e+06   -2.77889e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08728e+02   -2.05071e+02   -5.89635e+01    4.61131e-06


DD  step 1174999  vol min/aver 0.665  load imb.: force  3.5%  pme mesh/force 0.623
           Step           Time
        1175000     2350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34157e+03    2.66572e+04    1.80723e+04    1.56455e+03   -3.99526e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17862e+03    1.56380e+05    6.12295e+05   -3.52075e+04   -4.52413e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47362e+04   -3.70610e+06    7.24490e+05   -2.98161e+06   -2.77808e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10599e+02   -2.06373e+02   -1.19767e+01    4.59394e-06


DD  step 1179999  vol min/aver 0.651  load imb.: force  4.2%  pme mesh/force 0.623
           Step           Time
        1180000     2360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70155e+03    2.65055e+04    1.77478e+04    1.57318e+03   -3.78050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02500e+03    1.56052e+05    6.14257e+05   -3.51880e+04   -4.52334e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47375e+04   -3.70371e+06    7.23322e+05   -2.98039e+06   -2.77721e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10098e+02   -2.06145e+02    1.54129e+01    4.61275e-06


DD  step 1184999  vol min/aver 0.660  load imb.: force  2.9%  pme mesh/force 0.619
           Step           Time
        1185000     2370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42261e+03    2.68273e+04    1.79966e+04    1.48321e+03   -4.02353e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09057e+03    1.56371e+05    6.16202e+05   -3.51596e+04   -4.52548e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50251e+04   -3.70325e+06    7.24398e+05   -2.97885e+06   -2.77637e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10559e+02   -2.05812e+02    3.29790e+01    4.54857e-06


DD  step 1189999  vol min/aver 0.659  load imb.: force  3.3%  pme mesh/force 0.620
           Step           Time
        1190000     2380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31781e+03    2.65572e+04    1.79034e+04    1.60826e+03   -4.11110e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13830e+03    1.56657e+05    6.12383e+05   -3.52521e+04   -4.51840e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48773e+04   -3.70032e+06    7.22266e+05   -2.97805e+06   -2.77549e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09645e+02   -2.06896e+02    4.90779e+01    4.57476e-06

Writing checkpoint, step 1191250 at Tue Jan 31 09:55:39 2023



DD  step 1194999  vol min/aver 0.635  load imb.: force  4.0%  pme mesh/force 0.617
           Step           Time
        1195000     2390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38942e+03    2.66456e+04    1.78264e+04    1.71369e+03   -3.92278e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99772e+03    1.56137e+05    6.16210e+05   -3.52077e+04   -4.52267e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46547e+04   -3.70123e+06    7.21666e+05   -2.97956e+06   -2.77465e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09388e+02   -2.06375e+02    6.04997e+01    4.49038e-06


DD  step 1199999  vol min/aver 0.650  load imb.: force  4.3%  pme mesh/force 0.618
           Step           Time
        1200000     2400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.80162e+03    2.61543e+04    1.80542e+04    1.64396e+03   -3.96741e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12086e+03    1.56437e+05    6.11895e+05   -3.51719e+04   -4.51643e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50578e+04   -3.69840e+06    7.22743e+05   -2.97566e+06   -2.77385e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09850e+02   -2.05956e+02    3.37105e+00    4.64360e-06


DD  step 1204999  vol min/aver 0.647  load imb.: force  3.8%  pme mesh/force 0.628
           Step           Time
        1205000     2410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51232e+03    2.59385e+04    1.78831e+04    1.63259e+03   -4.05072e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14005e+03    1.56184e+05    6.13475e+05   -3.52059e+04   -4.52076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49212e+04   -3.70233e+06    7.22795e+05   -2.97954e+06   -2.77298e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09872e+02   -2.06354e+02    2.93795e+01    4.61390e-06


DD  step 1209999  vol min/aver 0.640  load imb.: force  3.8%  pme mesh/force 0.630
           Step           Time
        1210000     2420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52154e+03    2.61600e+04    1.80825e+04    1.64617e+03   -4.10587e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96985e+03    1.56440e+05    6.13826e+05   -3.52613e+04   -4.52459e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46636e+04   -3.70565e+06    7.20543e+05   -2.98511e+06   -2.77210e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08907e+02   -2.07004e+02    8.86797e+00    4.39796e-06


DD  step 1214999  vol min/aver 0.638  load imb.: force  3.5%  pme mesh/force 0.605
           Step           Time
        1215000     2430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35744e+03    2.68620e+04    1.80831e+04    1.53135e+03   -3.97784e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28721e+03    1.56037e+05    6.12880e+05   -3.51846e+04   -4.51485e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48350e+04   -3.69614e+06    7.25263e+05   -2.97087e+06   -2.77131e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10930e+02   -2.06105e+02    1.22413e+02    4.55619e-06


DD  step 1219999  vol min/aver 0.643  load imb.: force  4.2%  pme mesh/force 0.610
           Step           Time
        1220000     2440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.00216e+04    2.66970e+04    1.79093e+04    1.65083e+03   -4.10208e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05034e+03    1.55861e+05    6.07334e+05   -3.51153e+04   -4.51101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50189e+04   -3.69768e+06    7.23029e+05   -2.97465e+06   -2.77047e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09972e+02   -2.05295e+02   -1.47957e+02    4.68988e-06


DD  step 1224999  vol min/aver 0.665  load imb.: force  4.5%  pme mesh/force 0.630
           Step           Time
        1225000     2450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.87096e+03    2.65397e+04    1.82470e+04    1.62277e+03   -4.05296e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02060e+03    1.56276e+05    6.12766e+05   -3.51380e+04   -4.51629e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49332e+04   -3.69721e+06    7.24179e+05   -2.97303e+06   -2.76956e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10465e+02   -2.05561e+02   -1.72435e+01    4.47133e-06


DD  step 1229999  vol min/aver 0.647  load imb.: force  4.0%  pme mesh/force 0.607
           Step           Time
        1230000     2460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31347e+03    2.65306e+04    1.80046e+04    1.56623e+03   -4.09747e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19079e+03    1.56350e+05    6.09198e+05   -3.51857e+04   -4.51542e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49349e+04   -3.70062e+06    7.23499e+05   -2.97712e+06   -2.76880e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10174e+02   -2.06118e+02   -4.96057e+01    4.77037e-06


DD  step 1234999  vol min/aver 0.654  load imb.: force  3.8%  pme mesh/force 0.615
           Step           Time
        1235000     2470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54742e+03    2.66041e+04    1.81456e+04    1.65023e+03   -4.09557e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19054e+03    1.56293e+05    6.15147e+05   -3.51676e+04   -4.52089e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49067e+04   -3.69967e+06    7.24231e+05   -2.97544e+06   -2.76792e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10487e+02   -2.05906e+02    5.50179e+01    4.51688e-06


DD  step 1239999  vol min/aver 0.643  load imb.: force  3.3%  pme mesh/force 0.611
           Step           Time
        1240000     2480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.79182e+03    2.66006e+04    1.82080e+04    1.67741e+03   -4.15044e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10008e+03    1.56335e+05    6.12960e+05   -3.52011e+04   -4.52021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50056e+04   -3.70088e+06    7.22902e+05   -2.97798e+06   -2.76704e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09918e+02   -2.06298e+02   -3.36580e+00    4.46933e-06


DD  step 1244999  vol min/aver 0.669  load imb.: force  4.9%  pme mesh/force 0.639
           Step           Time
        1245000     2490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55514e+03    2.64294e+04    1.81405e+04    1.62103e+03   -4.00232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05262e+03    1.56754e+05    6.13971e+05   -3.52329e+04   -4.52228e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48416e+04   -3.70215e+06    7.24053e+05   -2.97810e+06   -2.76622e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10411e+02   -2.06671e+02    1.67437e+01    4.53380e-06


DD  step 1249999  vol min/aver 0.651  load imb.: force  4.1%  pme mesh/force 0.614
           Step           Time
        1250000     2500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58836e+03    2.67313e+04    1.79902e+04    1.73446e+03   -4.22743e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13851e+03    1.56691e+05    6.16740e+05   -3.52229e+04   -4.52683e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48072e+04   -3.70386e+06    7.24034e+05   -2.97982e+06   -2.76540e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10403e+02   -2.06554e+02    6.14294e+01    4.59707e-06


DD  step 1254999  vol min/aver 0.671  load imb.: force  3.3%  pme mesh/force 0.611
           Step           Time
        1255000     2510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63123e+03    2.67219e+04    1.81604e+04    1.59906e+03   -4.08724e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19941e+03    1.57314e+05    6.12822e+05   -3.51680e+04   -4.51534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47184e+04   -3.69543e+06    7.24166e+05   -2.97126e+06   -2.76450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10460e+02   -2.05910e+02    4.11068e+01    4.44067e-06


DD  step 1259999  vol min/aver 0.675  load imb.: force  3.2%  pme mesh/force 0.621
           Step           Time
        1260000     2520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69567e+03    2.62305e+04    1.82253e+04    1.66428e+03   -4.05231e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22452e+03    1.56757e+05    6.10264e+05   -3.52002e+04   -4.51514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49765e+04   -3.69835e+06    7.24249e+05   -2.97410e+06   -2.76368e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10495e+02   -2.06288e+02    9.94206e+00    4.61851e-06


DD  step 1264999  vol min/aver 0.652  load imb.: force  5.2%  pme mesh/force 0.643
           Step           Time
        1265000     2530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78230e+03    2.65100e+04    1.82422e+04    1.64631e+03   -4.09642e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07391e+03    1.57114e+05    6.14748e+05   -3.52156e+04   -4.52302e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47781e+04   -3.70144e+06    7.24507e+05   -2.97693e+06   -2.76282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10606e+02   -2.06468e+02    4.45806e+01    4.49016e-06


DD  step 1269999  vol min/aver 0.656  load imb.: force  3.5%  pme mesh/force 0.615
           Step           Time
        1270000     2540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37276e+03    2.68048e+04    1.82859e+04    1.68792e+03   -4.01234e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05983e+03    1.56496e+05    6.11358e+05   -3.51752e+04   -4.51579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47664e+04   -3.69815e+06    7.21906e+05   -2.97624e+06   -2.76197e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09491e+02   -2.05996e+02    1.84878e+01    4.55672e-06


DD  step 1274999  vol min/aver 0.631  load imb.: force  4.4%  pme mesh/force 0.610
           Step           Time
        1275000     2550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34043e+03    2.65520e+04    1.80061e+04    1.57752e+03   -4.16958e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01464e+03    1.56832e+05    6.15435e+05   -3.51706e+04   -4.52410e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51533e+04   -3.70253e+06    7.22152e+05   -2.98038e+06   -2.76117e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09596e+02   -2.05941e+02    3.09102e+01    4.49428e-06


DD  step 1279999  vol min/aver 0.656  load imb.: force  4.0%  pme mesh/force 0.624
           Step           Time
        1280000     2560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16994e+03    2.67891e+04    1.80257e+04    1.67871e+03   -4.00673e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23269e+03    1.56467e+05    6.13914e+05   -3.51909e+04   -4.52030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48809e+04   -3.70034e+06    7.24503e+05   -2.97584e+06   -2.76030e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10604e+02   -2.06179e+02    6.17915e+01    4.43682e-06


DD  step 1284999  vol min/aver 0.617  load imb.: force  3.7%  pme mesh/force 0.616
           Step           Time
        1285000     2570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.92427e+03    2.72853e+04    1.81022e+04    1.53984e+03   -4.14004e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12999e+03    1.55823e+05    6.14921e+05   -3.51662e+04   -4.52094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50678e+04   -3.69945e+06    7.25322e+05   -2.97413e+06   -2.75945e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10955e+02   -2.05889e+02    4.06720e+00    4.55488e-06


DD  step 1289999  vol min/aver 0.645  load imb.: force  3.4%  pme mesh/force 0.609
           Step           Time
        1290000     2580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50183e+03    2.69142e+04    1.80446e+04    1.56902e+03   -4.03829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16975e+03    1.56606e+05    6.11126e+05   -3.52014e+04   -4.51578e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47867e+04   -3.69830e+06    7.21952e+05   -2.97635e+06   -2.75859e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09511e+02   -2.06302e+02    5.56985e+00    4.42012e-06


DD  step 1294999  vol min/aver 0.626  load imb.: force  4.9%  pme mesh/force 0.635
           Step           Time
        1295000     2590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61070e+03    2.65944e+04    1.82007e+04    1.76912e+03   -4.07523e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13473e+03    1.56533e+05    6.10022e+05   -3.51614e+04   -4.51316e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47050e+04   -3.69683e+06    7.26072e+05   -2.97076e+06   -2.75781e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11277e+02   -2.05834e+02   -4.25033e+01    4.62376e-06


DD  step 1299999  vol min/aver 0.639  load imb.: force  4.4%  pme mesh/force 0.623
           Step           Time
        1300000     2600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67971e+03    2.68679e+04    1.79974e+04    1.60595e+03   -4.09456e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07911e+03    1.56335e+05    6.09584e+05   -3.51383e+04   -4.51339e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49760e+04   -3.69750e+06    7.24084e+05   -2.97341e+06   -2.75693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10425e+02   -2.05564e+02   -3.93745e+01    4.62833e-06


DD  step 1304999  vol min/aver 0.618  load imb.: force  3.5%  pme mesh/force 0.621
           Step           Time
        1305000     2610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78825e+03    2.64562e+04    1.81949e+04    1.58254e+03   -4.12690e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25571e+03    1.56453e+05    6.14910e+05   -3.51151e+04   -4.52367e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48472e+04   -3.70242e+06    7.26125e+05   -2.97629e+06   -2.75612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11300e+02   -2.05293e+02   -1.76869e+01    4.53905e-06


DD  step 1309999  vol min/aver 0.632  load imb.: force  4.9%  pme mesh/force 0.616
           Step           Time
        1310000     2620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61125e+03    2.68421e+04    1.78611e+04    1.66331e+03   -4.11898e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28480e+03    1.56328e+05    6.11681e+05   -3.51735e+04   -4.51576e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50055e+04   -3.69778e+06    7.20546e+05   -2.97723e+06   -2.75517e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08908e+02   -2.05976e+02    1.37258e+01    4.51871e-06


DD  step 1314999  vol min/aver 0.649  load imb.: force  4.5%  pme mesh/force 0.639
           Step           Time
        1315000     2630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48394e+03    2.64545e+04    1.80722e+04    1.62004e+03   -3.96905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05657e+03    1.56237e+05    6.14593e+05   -3.51698e+04   -4.52144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48240e+04   -3.70124e+06    7.22751e+05   -2.97849e+06   -2.75440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09853e+02   -2.05932e+02    3.97344e+01    4.53246e-06


DD  step 1319999  vol min/aver 0.656  load imb.: force  6.8%  pme mesh/force 0.679
           Step           Time
        1320000     2640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78967e+03    2.61613e+04    1.78856e+04    1.65680e+03   -3.96991e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09769e+03    1.56388e+05    6.12409e+05   -3.52595e+04   -4.51942e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50928e+04   -3.70117e+06    7.21812e+05   -2.97936e+06   -2.75353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09450e+02   -2.06982e+02    3.07850e+01    4.60732e-06


DD  step 1324999  vol min/aver 0.653  load imb.: force  4.3%  pme mesh/force 0.613
           Step           Time
        1325000     2650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66857e+03    2.63739e+04    1.79837e+04    1.68663e+03   -3.87555e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25571e+03    1.56127e+05    6.11835e+05   -3.51421e+04   -4.51740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51434e+04   -3.69935e+06    7.23022e+05   -2.97632e+06   -2.75263e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09969e+02   -2.05608e+02   -9.03375e+00    4.61216e-06


DD  step 1329999  vol min/aver 0.622  load imb.: force  3.6%  pme mesh/force 0.620
           Step           Time
        1330000     2660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.92189e+03    2.66086e+04    1.80342e+04    1.52187e+03   -3.96617e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99072e+03    1.56383e+05    6.09945e+05   -3.51929e+04   -4.51366e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48463e+04   -3.69757e+06    7.22905e+05   -2.97466e+06   -2.75181e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09919e+02   -2.06202e+02   -6.54195e+01    4.51143e-06


DD  step 1334999  vol min/aver 0.656  load imb.: force  3.9%  pme mesh/force 0.617
           Step           Time
        1335000     2670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49838e+03    2.67015e+04    1.79846e+04    1.64807e+03   -3.96939e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24668e+03    1.56611e+05    6.11312e+05   -3.51631e+04   -4.51162e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50054e+04   -3.69375e+06    7.25421e+05   -2.96833e+06   -2.75101e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10998e+02   -2.05854e+02    2.10865e+01    4.54894e-06


DD  step 1339999  vol min/aver 0.622  load imb.: force  3.4%  pme mesh/force 0.602
           Step           Time
        1340000     2680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51347e+03    2.64110e+04    1.78805e+04    1.57733e+03   -3.99087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08825e+03    1.56645e+05    6.11449e+05   -3.51800e+04   -4.51914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49118e+04   -3.70184e+06    7.22419e+05   -2.97942e+06   -2.75012e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09711e+02   -2.06051e+02   -4.99143e+01    4.55873e-06


DD  step 1344999  vol min/aver 0.649  load imb.: force  4.0%  pme mesh/force 0.624
           Step           Time
        1345000     2690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19467e+03    2.59947e+04    1.79661e+04    1.56523e+03   -3.93895e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08708e+03    1.56840e+05    6.10132e+05   -3.51585e+04   -4.51687e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48533e+04   -3.70134e+06    7.22115e+05   -2.97922e+06   -2.74934e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09581e+02   -2.05800e+02   -6.24553e+01    4.68534e-06


DD  step 1349999  vol min/aver 0.625  load imb.: force  6.5%  pme mesh/force 0.640
           Step           Time
        1350000     2700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50131e+03    2.65194e+04    1.78937e+04    1.56287e+03   -4.02686e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11736e+03    1.56542e+05    6.11270e+05   -3.51330e+04   -4.51481e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48791e+04   -3.69769e+06    7.19327e+05   -2.97836e+06   -2.74837e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08385e+02   -2.05502e+02   -3.24110e+01    4.50914e-06


DD  step 1354999  vol min/aver 0.607  load imb.: force  3.1%  pme mesh/force 0.622
           Step           Time
        1355000     2710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.00400e+04    2.64157e+04    1.80937e+04    1.66098e+03   -4.01819e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98691e+03    1.55931e+05    6.15267e+05   -3.51592e+04   -4.51957e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48686e+04   -3.69849e+06    7.22112e+05   -2.97637e+06   -2.74750e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09579e+02   -2.05808e+02    2.69480e+01    4.57205e-06


DD  step 1359999  vol min/aver 0.643  load imb.: force  4.6%  pme mesh/force 0.624
           Step           Time
        1360000     2720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.00224e+04    2.63906e+04    1.81481e+04    1.63708e+03   -4.02644e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92668e+03    1.56639e+05    6.12313e+05   -3.52254e+04   -4.52043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46901e+04   -3.70191e+06    7.22830e+05   -2.97908e+06   -2.74672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09887e+02   -2.06582e+02   -1.18240e+01    4.52103e-06


DD  step 1364999  vol min/aver 0.625  load imb.: force  5.1%  pme mesh/force 0.632
           Step           Time
        1365000     2730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.86268e+03    2.69007e+04    1.80915e+04    1.59992e+03   -4.10045e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14620e+03    1.56457e+05    6.15128e+05   -3.51126e+04   -4.51786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49981e+04   -3.69589e+06    7.22605e+05   -2.97328e+06   -2.74581e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09791e+02   -2.05263e+02    5.03304e+01    4.53123e-06


DD  step 1369999  vol min/aver 0.648  load imb.: force  3.3%  pme mesh/force 0.629
           Step           Time
        1370000     2740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34580e+03    2.69936e+04    1.81391e+04    1.57999e+03   -4.10731e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06556e+03    1.56692e+05    6.11028e+05   -3.51897e+04   -4.51648e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48118e+04   -3.69912e+06    7.25314e+05   -2.97381e+06   -2.74505e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10952e+02   -2.06165e+02   -3.50638e+01    4.65426e-06


DD  step 1374999  vol min/aver 0.615  load imb.: force  3.6%  pme mesh/force 0.616
           Step           Time
        1375000     2750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74495e+03    2.66481e+04    1.79519e+04    1.55958e+03   -4.17682e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06207e+03    1.56517e+05    6.11056e+05   -3.51028e+04   -4.51458e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51180e+04   -3.69720e+06    7.22069e+05   -2.97513e+06   -2.74418e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09561e+02   -2.05149e+02   -3.92017e+01    4.48711e-06


DD  step 1379999  vol min/aver 0.651  load imb.: force  3.8%  pme mesh/force 0.623
           Step           Time
        1380000     2760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65502e+03    2.65187e+04    1.80617e+04    1.69172e+03   -4.10916e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06009e+03    1.56711e+05    6.13535e+05   -3.51816e+04   -4.52104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49615e+04   -3.70114e+06    7.25056e+05   -2.97608e+06   -2.74332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10841e+02   -2.06070e+02   -1.68494e+01    4.61328e-06


DD  step 1384999  vol min/aver 0.626  load imb.: force  4.9%  pme mesh/force 0.655
           Step           Time
        1385000     2770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38190e+03    2.63145e+04    1.80942e+04    1.61802e+03   -4.04768e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11224e+03    1.56520e+05    6.12288e+05   -3.51530e+04   -4.51641e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.53162e+04   -3.69797e+06    7.20758e+05   -2.97721e+06   -2.74246e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08999e+02   -2.05735e+02   -2.33871e+00    4.58893e-06


DD  step 1389999  vol min/aver 0.648  load imb.: force  4.1%  pme mesh/force 0.633
           Step           Time
        1390000     2780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48397e+03    2.66448e+04    1.80993e+04    1.69415e+03   -3.97880e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09442e+03    1.56018e+05    6.12118e+05   -3.51753e+04   -4.51704e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47702e+04   -3.69927e+06    7.23327e+05   -2.97595e+06   -2.74163e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10100e+02   -2.05996e+02    1.09034e+01    4.47164e-06


DD  step 1394999  vol min/aver 0.633  load imb.: force  5.4%  pme mesh/force 0.632
           Step           Time
        1395000     2790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62572e+03    2.66821e+04    1.80920e+04    1.49687e+03   -4.17586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08410e+03    1.56735e+05    6.12056e+05   -3.51528e+04   -4.51642e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51051e+04   -3.69787e+06    7.23741e+05   -2.97413e+06   -2.74082e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10278e+02   -2.05733e+02   -1.19973e+01    4.58408e-06


DD  step 1399999  vol min/aver 0.639  load imb.: force  4.0%  pme mesh/force 0.640
           Step           Time
        1400000     2800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36996e+03    2.63527e+04    1.80118e+04    1.68041e+03   -4.02967e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14108e+03    1.56619e+05    6.13126e+05   -3.51489e+04   -4.51961e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50648e+04   -3.70042e+06    7.20345e+05   -2.98007e+06   -2.73996e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08822e+02   -2.05688e+02    2.25943e+01    4.55151e-06


DD  step 1404999  vol min/aver 0.655  load imb.: force  6.9%  pme mesh/force 0.666
           Step           Time
        1405000     2810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43678e+03    2.66007e+04    1.81513e+04    1.54905e+03   -3.97996e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93222e+03    1.56673e+05    6.13668e+05   -3.51429e+04   -4.52286e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48567e+04   -3.70312e+06    7.22540e+05   -2.98058e+06   -2.73908e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09763e+02   -2.05618e+02   -6.90689e+01    4.55369e-06


DD  step 1409999  vol min/aver 0.625  load imb.: force  4.5%  pme mesh/force 0.626
           Step           Time
        1410000     2820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27323e+03    2.64583e+04    1.79911e+04    1.62028e+03   -4.00563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19012e+03    1.57065e+05    6.11243e+05   -3.51314e+04   -4.51731e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51002e+04   -3.69950e+06    7.24313e+05   -2.97519e+06   -2.73823e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10523e+02   -2.05484e+02   -1.08032e+01    4.61663e-06


DD  step 1414999  vol min/aver 0.619  load imb.: force  3.7%  pme mesh/force 0.631
           Step           Time
        1415000     2830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68934e+03    2.71433e+04    1.81691e+04    1.58557e+03   -3.98680e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07064e+03    1.56541e+05    6.09636e+05   -3.50909e+04   -4.51342e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47938e+04   -3.69687e+06    7.24690e+05   -2.97218e+06   -2.73734e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10684e+02   -2.05011e+02   -8.00613e+01    4.53920e-06


DD  step 1419999  vol min/aver 0.636  load imb.: force  3.4%  pme mesh/force 0.609
           Step           Time
        1420000     2840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53378e+03    2.66410e+04    1.79984e+04    1.61027e+03   -3.97009e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10773e+03    1.56846e+05    6.15736e+05   -3.51487e+04   -4.52246e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46839e+04   -3.70042e+06    7.24610e+05   -2.97581e+06   -2.73650e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10650e+02   -2.05686e+02    5.50526e+01    4.53206e-06


DD  step 1424999  vol min/aver 0.605  load imb.: force  4.1%  pme mesh/force 0.612
           Step           Time
        1425000     2850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40253e+03    2.63181e+04    1.78527e+04    1.58144e+03   -4.04198e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15454e+03    1.56985e+05    6.10756e+05   -3.51716e+04   -4.52063e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49296e+04   -3.70387e+06    7.22846e+05   -2.98102e+06   -2.73569e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09894e+02   -2.05953e+02   -5.19561e+01    4.39678e-06


DD  step 1429999  vol min/aver 0.670  load imb.: force  3.5%  pme mesh/force 0.614
           Step           Time
        1430000     2860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33054e+03    2.61802e+04    1.79237e+04    1.63588e+03   -4.06041e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99829e+03    1.57215e+05    6.14548e+05   -3.51520e+04   -4.51957e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50260e+04   -3.69893e+06    7.24052e+05   -2.97488e+06   -2.73489e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10411e+02   -2.05724e+02    6.04441e+01    4.56442e-06

Writing checkpoint, step 1430200 at Tue Jan 31 10:10:39 2023



DD  step 1434999  vol min/aver 0.625  load imb.: force  3.7%  pme mesh/force 0.606
           Step           Time
        1435000     2870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77537e+03    2.66784e+04    1.82236e+04    1.57742e+03   -4.14430e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97009e+03    1.56347e+05    6.10286e+05   -3.51031e+04   -4.51287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51119e+04   -3.69615e+06    7.21063e+05   -2.97509e+06   -2.73394e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09129e+02   -2.05153e+02   -6.32121e+01    4.63176e-06


DD  step 1439999  vol min/aver 0.642  load imb.: force  4.5%  pme mesh/force 0.628
           Step           Time
        1440000     2880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50119e+03    2.64676e+04    1.79627e+04    1.60388e+03   -4.13046e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05204e+03    1.57489e+05    6.12023e+05   -3.52363e+04   -4.52171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49797e+04   -3.70299e+06    7.24012e+05   -2.97898e+06   -2.73314e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10394e+02   -2.06711e+02   -2.47265e+01    4.59181e-06


DD  step 1444999  vol min/aver 0.633  load imb.: force  3.7%  pme mesh/force 0.609
           Step           Time
        1445000     2890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57167e+03    2.66321e+04    1.80574e+04    1.61130e+03   -4.04994e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14921e+03    1.56855e+05    6.10690e+05   -3.52077e+04   -4.51715e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50940e+04   -3.69974e+06    7.21996e+05   -2.97775e+06   -2.73222e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09530e+02   -2.06376e+02   -3.06868e+00    4.52244e-06


DD  step 1449999  vol min/aver 0.660  load imb.: force  5.4%  pme mesh/force 0.609
           Step           Time
        1450000     2900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53607e+03    2.62880e+04    1.79592e+04    1.69624e+03   -4.06792e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14706e+03    1.57063e+05    6.12182e+05   -3.51914e+04   -4.51974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46439e+04   -3.70148e+06    7.22398e+05   -2.97908e+06   -2.73146e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09702e+02   -2.06185e+02   -2.21839e+01    4.45579e-06


DD  step 1454999  vol min/aver 0.629  load imb.: force  4.4%  pme mesh/force 0.639
           Step           Time
        1455000     2910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.84009e+03    2.62186e+04    1.80776e+04    1.55582e+03   -4.05401e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05587e+03    1.56458e+05    6.14238e+05   -3.51946e+04   -4.52398e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50252e+04   -3.70376e+06    7.23701e+05   -2.98006e+06   -2.73057e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10260e+02   -2.06222e+02   -2.23715e+01    4.50076e-06


DD  step 1459999  vol min/aver 0.649  load imb.: force  3.8%  pme mesh/force 0.633
           Step           Time
        1460000     2920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59687e+03    2.66571e+04    1.83279e+04    1.63861e+03   -4.17810e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16886e+03    1.56925e+05    6.10403e+05   -3.51609e+04   -4.51731e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48252e+04   -3.70011e+06    7.24254e+05   -2.97585e+06   -2.72975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10497e+02   -2.05828e+02   -6.49596e+01    4.50185e-06


DD  step 1464999  vol min/aver 0.620  load imb.: force  3.7%  pme mesh/force 0.610
           Step           Time
        1465000     2930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50103e+03    2.65123e+04    1.80892e+04    1.52814e+03   -4.11733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11359e+03    1.56992e+05    6.12652e+05   -3.51208e+04   -4.51580e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49850e+04   -3.69667e+06    7.22757e+05   -2.97391e+06   -2.72889e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09856e+02   -2.05360e+02   -1.94829e+01    4.49530e-06


DD  step 1469999  vol min/aver 0.627  load imb.: force  4.3%  pme mesh/force 0.617
           Step           Time
        1470000     2940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72676e+03    2.68137e+04    1.82205e+04    1.54487e+03   -4.06787e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19889e+03    1.57084e+05    6.14002e+05   -3.51995e+04   -4.52138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47799e+04   -3.70027e+06    7.24736e+05   -2.97554e+06   -2.72801e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10704e+02   -2.06280e+02    4.64066e+01    4.51401e-06


DD  step 1474999  vol min/aver 0.624  load imb.: force  4.3%  pme mesh/force 0.618
           Step           Time
        1475000     2950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26825e+03    2.67404e+04    1.82414e+04    1.68653e+03   -4.08759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.33160e+03    1.57009e+05    6.12170e+05   -3.52335e+04   -4.51985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46326e+04   -3.70109e+06    7.24084e+05   -2.97700e+06   -2.72713e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10425e+02   -2.06678e+02    3.00595e+01    4.57608e-06


DD  step 1479999  vol min/aver 0.615  load imb.: force  4.0%  pme mesh/force 0.627
           Step           Time
        1480000     2960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53072e+03    2.65614e+04    1.80717e+04    1.50999e+03   -4.03680e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25675e+03    1.57096e+05    6.10278e+05   -3.51716e+04   -4.51485e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48838e+04   -3.69787e+06    7.22745e+05   -2.97513e+06   -2.72632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09851e+02   -2.05953e+02   -3.44758e+01    4.58056e-06


DD  step 1484999  vol min/aver 0.606  load imb.: force  3.1%  pme mesh/force 0.613
           Step           Time
        1485000     2970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44568e+03    2.67477e+04    1.79101e+04    1.65788e+03   -4.09495e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07238e+03    1.56687e+05    6.10685e+05   -3.51148e+04   -4.51601e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50989e+04   -3.69892e+06    7.21691e+05   -2.97723e+06   -2.72542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09398e+02   -2.05289e+02   -4.70626e+01    4.63575e-06


DD  step 1489999  vol min/aver 0.644  load imb.: force  3.8%  pme mesh/force 0.614
           Step           Time
        1490000     2980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50262e+03    2.64009e+04    1.81909e+04    1.51896e+03   -3.95169e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19729e+03    1.56897e+05    6.10139e+05   -3.51319e+04   -4.51457e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50621e+04   -3.69774e+06    7.20450e+05   -2.97729e+06   -2.72454e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08867e+02   -2.05489e+02   -4.66386e+01    4.50708e-06


DD  step 1494999  vol min/aver 0.633  load imb.: force  4.3%  pme mesh/force 0.619
           Step           Time
        1495000     2990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41019e+03    2.62779e+04    1.82442e+04    1.59737e+03   -4.04819e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07438e+03    1.56524e+05    6.13068e+05   -3.52145e+04   -4.52091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46351e+04   -3.70234e+06    7.23814e+05   -2.97853e+06   -2.72371e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10309e+02   -2.06455e+02   -1.09228e+01    4.55588e-06


DD  step 1499999  vol min/aver 0.626  load imb.: force  8.6%  pme mesh/force 0.668
           Step           Time
        1500000     3000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77744e+03    2.67541e+04    1.80492e+04    1.66461e+03   -4.08373e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10760e+03    1.56233e+05    6.11066e+05   -3.51605e+04   -4.51660e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49255e+04   -3.69926e+06    7.26337e+05   -2.97293e+06   -2.72284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11391e+02   -2.05823e+02   -4.68826e+01    4.64274e-06


DD  step 1504999  vol min/aver 0.629  load imb.: force  3.8%  pme mesh/force 0.608
           Step           Time
        1505000     3010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66209e+03    2.64962e+04    1.81183e+04    1.41705e+03   -4.15995e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12365e+03    1.56747e+05    6.12528e+05   -3.51649e+04   -4.51851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49358e+04   -3.69981e+06    7.25068e+05   -2.97474e+06   -2.72202e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10846e+02   -2.05875e+02    9.73846e+00    4.49449e-06


DD  step 1509999  vol min/aver 0.623  load imb.: force  4.1%  pme mesh/force 0.619
           Step           Time
        1510000     3020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48430e+03    2.67151e+04    1.79324e+04    1.68510e+03   -4.00965e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98625e+03    1.56083e+05    6.14774e+05   -3.51832e+04   -4.52012e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50213e+04   -3.69963e+06    7.22107e+05   -2.97752e+06   -2.72116e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09577e+02   -2.06089e+02    4.66185e+01    4.49140e-06


DD  step 1514999  vol min/aver 0.631  load imb.: force  3.6%  pme mesh/force 0.615
           Step           Time
        1515000     3030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41318e+03    2.66975e+04    1.79638e+04    1.53995e+03   -4.02589e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10408e+03    1.56477e+05    6.13288e+05   -3.51659e+04   -4.51966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49357e+04   -3.70044e+06    7.24334e+05   -2.97610e+06   -2.72033e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10532e+02   -2.05886e+02   -1.37774e+01    4.57135e-06


DD  step 1519999  vol min/aver 0.643  load imb.: force  4.5%  pme mesh/force 0.620
           Step           Time
        1520000     3040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41227e+03    2.66420e+04    1.81647e+04    1.58939e+03   -4.00626e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01355e+03    1.56453e+05    6.09684e+05   -3.51191e+04   -4.51260e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50340e+04   -3.69673e+06    7.24458e+05   -2.97227e+06   -2.71949e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10585e+02   -2.05340e+02   -5.31076e+01    4.52268e-06


DD  step 1524999  vol min/aver 0.624  load imb.: force  4.6%  pme mesh/force 0.609
           Step           Time
        1525000     3050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69546e+03    2.70379e+04    1.81015e+04    1.61682e+03   -3.93811e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11666e+03    1.56671e+05    6.13460e+05   -3.51971e+04   -4.51870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49514e+04   -3.69819e+06    7.23425e+05   -2.97476e+06   -2.71858e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10142e+02   -2.06251e+02    9.15012e+00    4.47879e-06


DD  step 1529999  vol min/aver 0.634  load imb.: force  4.6%  pme mesh/force 0.621
           Step           Time
        1530000     3060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72886e+03    2.66959e+04    1.84416e+04    1.55757e+03   -4.14506e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15852e+03    1.56905e+05    6.09622e+05   -3.51977e+04   -4.51446e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47383e+04   -3.69795e+06    7.24533e+05   -2.97342e+06   -2.71779e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10617e+02   -2.06258e+02   -1.96768e+01    4.50063e-06


DD  step 1534999  vol min/aver 0.638  load imb.: force  4.0%  pme mesh/force 0.625
           Step           Time
        1535000     3070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59001e+03    2.69381e+04    1.81099e+04    1.63372e+03   -4.09748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07697e+03    1.56226e+05    6.12387e+05   -3.51867e+04   -4.51605e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50827e+04   -3.69729e+06    7.26085e+05   -2.97120e+06   -2.71688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11283e+02   -2.06130e+02    3.62027e+01    4.54372e-06


DD  step 1539999  vol min/aver 0.623  load imb.: force  4.4%  pme mesh/force 0.648
           Step           Time
        1540000     3080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.92408e+03    2.68734e+04    1.80576e+04    1.63430e+03   -3.90825e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94437e+03    1.56275e+05    6.13382e+05   -3.52525e+04   -4.51891e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47417e+04   -3.69924e+06    7.26126e+05   -2.97311e+06   -2.71606e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11300e+02   -2.06901e+02    3.06333e+01    4.50501e-06


DD  step 1544999  vol min/aver 0.608  load imb.: force  3.3%  pme mesh/force 0.605
           Step           Time
        1545000     3090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64656e+03    2.68511e+04    1.80651e+04    1.57618e+03   -3.91345e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03959e+03    1.56300e+05    6.12892e+05   -3.51564e+04   -4.51910e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49025e+04   -3.69990e+06    7.21740e+05   -2.97816e+06   -2.71515e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09419e+02   -2.05775e+02   -3.59568e+01    4.58347e-06


DD  step 1549999  vol min/aver 0.607  load imb.: force  4.3%  pme mesh/force 0.610
           Step           Time
        1550000     3100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40347e+03    2.64432e+04    1.80117e+04    1.49470e+03   -3.97394e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05065e+03    1.56749e+05    6.16280e+05   -3.51737e+04   -4.52368e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47989e+04   -3.70159e+06    7.23289e+05   -2.97830e+06   -2.71436e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10084e+02   -2.05978e+02    6.14444e+01    4.52925e-06


DD  step 1554999  vol min/aver 0.640  load imb.: force  3.5%  pme mesh/force 0.622
           Step           Time
        1555000     3110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58197e+03    2.65472e+04    1.81738e+04    1.61216e+03   -4.07987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18043e+03    1.56462e+05    6.09799e+05   -3.51486e+04   -4.51324e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49336e+04   -3.69718e+06    7.25915e+05   -2.97126e+06   -2.71355e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11210e+02   -2.05685e+02   -6.36793e+01    4.55869e-06


DD  step 1559999  vol min/aver 0.634  load imb.: force  4.1%  pme mesh/force 0.632
           Step           Time
        1560000     3120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69403e+03    2.66097e+04    1.78624e+04    1.60081e+03   -4.11103e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10624e+03    1.56274e+05    6.09724e+05   -3.51935e+04   -4.51687e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47522e+04   -3.70155e+06    7.24406e+05   -2.97714e+06   -2.71264e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10563e+02   -2.06209e+02   -4.45049e+01    4.60544e-06


DD  step 1564999  vol min/aver 0.637  load imb.: force  3.6%  pme mesh/force 0.602
           Step           Time
        1565000     3130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50974e+03    2.66503e+04    1.80023e+04    1.68220e+03   -4.05484e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07228e+03    1.56412e+05    6.11281e+05   -3.51790e+04   -4.51794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50239e+04   -3.70054e+06    7.25195e+05   -2.97534e+06   -2.71180e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10901e+02   -2.06040e+02   -4.09799e+01    4.54437e-06


DD  step 1569999  vol min/aver 0.631  load imb.: force  3.8%  pme mesh/force 0.616
           Step           Time
        1570000     3140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54484e+03    2.63885e+04    1.77547e+04    1.60347e+03   -4.00568e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30802e+03    1.56719e+05    6.12335e+05   -3.51091e+04   -4.51829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49438e+04   -3.69981e+06    7.22829e+05   -2.97698e+06   -2.71096e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09887e+02   -2.05223e+02   -5.39092e+01    4.55100e-06


DD  step 1574999  vol min/aver 0.635  load imb.: force  3.4%  pme mesh/force 0.619
           Step           Time
        1575000     3150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49215e+03    2.62120e+04    1.78986e+04    1.62035e+03   -4.06134e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11676e+03    1.56730e+05    6.15242e+05   -3.51245e+04   -4.51912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51757e+04   -3.69782e+06    7.21119e+05   -2.97670e+06   -2.71005e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09153e+02   -2.05402e+02    3.68062e+01    4.51599e-06


DD  step 1579999  vol min/aver 0.588  load imb.: force  5.2%  pme mesh/force 0.618
           Step           Time
        1580000     3160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63523e+03    2.67417e+04    1.81793e+04    1.68151e+03   -4.07330e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10144e+03    1.56386e+05    6.11527e+05   -3.51854e+04   -4.52010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46220e+04   -3.70248e+06    7.22740e+05   -2.97974e+06   -2.70921e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09849e+02   -2.06115e+02   -6.52693e+01    4.51663e-06


DD  step 1584999  vol min/aver 0.633  load imb.: force  3.7%  pme mesh/force 0.609
           Step           Time
        1585000     3170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73327e+03    2.64931e+04    1.81411e+04    1.66292e+03   -4.03001e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96795e+03    1.56508e+05    6.14808e+05   -3.51759e+04   -4.52438e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51481e+04   -3.70312e+06    7.24839e+05   -2.97828e+06   -2.70840e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10748e+02   -2.06004e+02    4.05363e+01    4.70278e-06


DD  step 1589999  vol min/aver 0.633  load imb.: force  4.4%  pme mesh/force 0.621
           Step           Time
        1590000     3180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56352e+03    2.61060e+04    1.80825e+04    1.59254e+03   -3.99719e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26397e+03    1.57102e+05    6.14116e+05   -3.52201e+04   -4.52374e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47120e+04   -3.70342e+06    7.24917e+05   -2.97851e+06   -2.70760e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10782e+02   -2.06521e+02    3.89897e+01    4.56600e-06


DD  step 1594999  vol min/aver 0.627  load imb.: force  4.6%  pme mesh/force 0.646
           Step           Time
        1595000     3190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52963e+03    2.59906e+04    1.80829e+04    1.65389e+03   -4.17890e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08011e+03    1.57181e+05    6.10660e+05   -3.51870e+04   -4.51874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49347e+04   -3.70199e+06    7.22252e+05   -2.97974e+06   -2.70671e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09639e+02   -2.06133e+02   -6.89149e+01    4.49325e-06


DD  step 1599999  vol min/aver 0.613  load imb.: force  3.4%  pme mesh/force 0.637
           Step           Time
        1600000     3200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.90116e+03    2.63746e+04    1.79781e+04    1.66149e+03   -3.99431e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07654e+03    1.56925e+05    6.15691e+05   -3.51953e+04   -4.52315e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48850e+04   -3.70084e+06    7.23690e+05   -2.97715e+06   -2.70582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10256e+02   -2.06230e+02    2.24962e+01    4.43964e-06


DD  step 1604999  vol min/aver 0.608  load imb.: force  3.6%  pme mesh/force 0.627
           Step           Time
        1605000     3210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69215e+03    2.66100e+04    1.81132e+04    1.65386e+03   -4.17096e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06648e+03    1.56341e+05    6.14473e+05   -3.51622e+04   -4.52165e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49331e+04   -3.70110e+06    7.22903e+05   -2.97820e+06   -2.70497e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09918e+02   -2.05843e+02    2.93340e+01    4.57446e-06


DD  step 1609999  vol min/aver 0.604  load imb.: force  6.2%  pme mesh/force 0.659
           Step           Time
        1610000     3220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50636e+03    2.65025e+04    1.81005e+04    1.64040e+03   -4.05226e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21018e+03    1.56207e+05    6.05892e+05   -3.51103e+04   -4.51066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49507e+04   -3.69881e+06    7.22786e+05   -2.97602e+06   -2.70417e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09868e+02   -2.05237e+02   -1.39840e+02    4.56736e-06


DD  step 1614999  vol min/aver 0.592  load imb.: force  5.2%  pme mesh/force 0.630
           Step           Time
        1615000     3230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52483e+03    2.65575e+04    1.80644e+04    1.65975e+03   -4.07249e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13869e+03    1.57196e+05    6.10259e+05   -3.51329e+04   -4.51432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47368e+04   -3.69738e+06    7.23626e+05   -2.97376e+06   -2.70332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10228e+02   -2.05501e+02   -6.24751e+01    4.57631e-06


DD  step 1619999  vol min/aver 0.632  load imb.: force  6.5%  pme mesh/force 0.640
           Step           Time
        1620000     3240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55885e+03    2.67914e+04    1.81886e+04    1.68812e+03   -4.18540e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19960e+03    1.56897e+05    6.10778e+05   -3.51096e+04   -4.51689e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48200e+04   -3.69926e+06    7.24046e+05   -2.97521e+06   -2.70239e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10408e+02   -2.05229e+02   -3.64687e+01    4.50413e-06


DD  step 1624999  vol min/aver 0.610  load imb.: force  7.5%  pme mesh/force 0.683
           Step           Time
        1625000     3250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22358e+03    2.66416e+04    1.80075e+04    1.56383e+03   -3.97173e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20820e+03    1.57081e+05    6.14512e+05   -3.51768e+04   -4.52117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50979e+04   -3.69998e+06    7.22916e+05   -2.97707e+06   -2.70154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09924e+02   -2.06013e+02    4.55519e+01    4.48568e-06


DD  step 1629999  vol min/aver 0.597  load imb.: force  6.3%  pme mesh/force 0.652
           Step           Time
        1630000     3260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66698e+03    2.65302e+04    1.83988e+04    1.65251e+03   -4.09642e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10471e+03    1.56343e+05    6.15459e+05   -3.52135e+04   -4.52013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49183e+04   -3.69837e+06    7.22743e+05   -2.97562e+06   -2.70074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09850e+02   -2.06443e+02    5.67981e+01    4.57384e-06


DD  step 1634999  vol min/aver 0.623  load imb.: force  4.5%  pme mesh/force 0.607
           Step           Time
        1635000     3270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70381e+03    2.64395e+04    1.81364e+04    1.57952e+03   -4.13809e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00313e+03    1.56841e+05    6.11371e+05   -3.52096e+04   -4.51881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47768e+04   -3.70131e+06    7.23807e+05   -2.97750e+06   -2.69990e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10306e+02   -2.06398e+02   -4.95575e+01    4.55295e-06


DD  step 1639999  vol min/aver 0.625  load imb.: force  4.5%  pme mesh/force 0.623
           Step           Time
        1640000     3280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78973e+03    2.66489e+04    1.77920e+04    1.59814e+03   -4.06923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14405e+03    1.56369e+05    6.13016e+05   -3.52067e+04   -4.51803e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50110e+04   -3.69894e+06    7.24445e+05   -2.97449e+06   -2.69902e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10579e+02   -2.06363e+02   -5.67317e+00    4.61407e-06


DD  step 1644999  vol min/aver 0.621  load imb.: force  4.3%  pme mesh/force 0.630
           Step           Time
        1645000     3290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54324e+03    2.70275e+04    1.79995e+04    1.67084e+03   -4.15079e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22728e+03    1.56436e+05    6.09588e+05   -3.51688e+04   -4.51378e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50787e+04   -3.69752e+06    7.24672e+05   -2.97285e+06   -2.69814e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10677e+02   -2.05921e+02   -2.40824e+01    4.63588e-06


DD  step 1649999  vol min/aver 0.597  load imb.: force  4.5%  pme mesh/force 0.626
           Step           Time
        1650000     3300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56927e+03    2.65081e+04    1.79775e+04    1.67201e+03   -4.22229e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19576e+03    1.56619e+05    6.11269e+05   -3.52310e+04   -4.51366e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49108e+04   -3.69639e+06    7.24575e+05   -2.97181e+06   -2.69734e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10635e+02   -2.06649e+02    1.89939e+01    4.63845e-06


DD  step 1654999  vol min/aver 0.635  load imb.: force  3.5%  pme mesh/force 0.610
           Step           Time
        1655000     3310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37950e+03    2.64357e+04    1.82223e+04    1.71576e+03   -4.09618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25452e+03    1.56828e+05    6.11881e+05   -3.51598e+04   -4.51278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50317e+04   -3.69428e+06    7.21859e+05   -2.97242e+06   -2.69640e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09471e+02   -2.05815e+02    4.75035e+01    4.51284e-06


DD  step 1659999  vol min/aver 0.614  load imb.: force  5.5%  pme mesh/force 0.639
           Step           Time
        1660000     3320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63524e+03    2.66421e+04    1.77889e+04    1.60121e+03   -4.05208e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10168e+03    1.56552e+05    6.15873e+05   -3.51917e+04   -4.52133e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49493e+04   -3.69943e+06    7.21160e+05   -2.97827e+06   -2.69561e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09171e+02   -2.06188e+02    5.11979e+01    4.47965e-06


DD  step 1664999  vol min/aver 0.619  load imb.: force  7.7%  pme mesh/force 0.653
           Step           Time
        1665000     3330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57900e+03    2.65173e+04    1.80956e+04    1.66291e+03   -4.12596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13915e+03    1.56656e+05    6.11352e+05   -3.51566e+04   -4.51952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47095e+04   -3.70209e+06    7.23084e+05   -2.97901e+06   -2.69477e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09996e+02   -2.05778e+02   -5.52958e+01    4.54855e-06

Writing checkpoint, step 1668700 at Tue Jan 31 10:25:39 2023



DD  step 1669999  vol min/aver 0.634  load imb.: force  4.8%  pme mesh/force 0.654
           Step           Time
        1670000     3340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30378e+03    2.65837e+04    1.78370e+04    1.54681e+03   -4.06412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05790e+03    1.56575e+05    6.16376e+05   -3.51494e+04   -4.52359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49296e+04   -3.70160e+06    7.19010e+05   -2.98259e+06   -2.69391e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08249e+02   -2.05693e+02    3.36444e+01    4.55353e-06


DD  step 1674999  vol min/aver 0.644  load imb.: force  3.7%  pme mesh/force 0.635
           Step           Time
        1675000     3350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51383e+03    2.69391e+04    1.79440e+04    1.69736e+03   -3.92453e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94454e+03    1.56696e+05    6.10615e+05   -3.52183e+04   -4.51570e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48438e+04   -3.69865e+06    7.21215e+05   -2.97743e+06   -2.69302e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09195e+02   -2.06500e+02   -3.42736e+01    4.66524e-06


DD  step 1679999  vol min/aver 0.622  load imb.: force  3.4%  pme mesh/force 0.633
           Step           Time
        1680000     3360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.89615e+03    2.63357e+04    1.78154e+04    1.48284e+03   -3.95551e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04778e+03    1.56980e+05    6.15947e+05   -3.51876e+04   -4.52284e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50206e+04   -3.70046e+06    7.24496e+05   -2.97597e+06   -2.69219e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10601e+02   -2.06140e+02    3.83443e+01    4.55421e-06


DD  step 1684999  vol min/aver 0.673  load imb.: force  3.8%  pme mesh/force 0.631
           Step           Time
        1685000     3370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44610e+03    2.69405e+04    1.80162e+04    1.65654e+03   -4.08963e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21684e+03    1.56530e+05    6.11148e+05   -3.51607e+04   -4.51654e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49420e+04   -3.69889e+06    7.23049e+05   -2.97584e+06   -2.69136e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09981e+02   -2.05826e+02   -1.48507e+01    4.45458e-06


DD  step 1689999  vol min/aver 0.642  load imb.: force  3.5%  pme mesh/force 0.626
           Step           Time
        1690000     3380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52290e+03    2.65132e+04    1.80286e+04    1.64956e+03   -3.98887e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14168e+03    1.56586e+05    6.12075e+05   -3.50936e+04   -4.51694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49345e+04   -3.69858e+06    7.22256e+05   -2.97632e+06   -2.69050e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09641e+02   -2.05042e+02   -1.86450e+01    4.55700e-06


DD  step 1694999  vol min/aver 0.663  load imb.: force  4.5%  pme mesh/force 0.626
           Step           Time
        1695000     3390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57424e+03    2.63515e+04    1.80469e+04    1.57605e+03   -4.11243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08081e+03    1.56424e+05    6.13403e+05   -3.51919e+04   -4.51861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47668e+04   -3.69969e+06    7.22774e+05   -2.97692e+06   -2.68972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09863e+02   -2.06191e+02    3.15394e+01    4.59399e-06


DD  step 1699999  vol min/aver 0.624  load imb.: force  3.7%  pme mesh/force 0.618
           Step           Time
        1700000     3400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72076e+03    2.67201e+04    1.79287e+04    1.71746e+03   -4.14529e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12146e+03    1.56244e+05    6.14992e+05   -3.51362e+04   -4.52019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50782e+04   -3.69895e+06    7.22045e+05   -2.97691e+06   -2.68885e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09551e+02   -2.05539e+02    2.28786e+01    4.62021e-06


DD  step 1704999  vol min/aver 0.626  load imb.: force  3.5%  pme mesh/force 0.611
           Step           Time
        1705000     3410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39577e+03    2.69637e+04    1.80066e+04    1.57977e+03   -4.03633e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08495e+03    1.55942e+05    6.14112e+05   -3.51064e+04   -4.51733e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50034e+04   -3.69738e+06    7.22643e+05   -2.97474e+06   -2.68802e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09807e+02   -2.05191e+02    2.47971e+01    4.58867e-06


DD  step 1709999  vol min/aver 0.635  load imb.: force  3.1%  pme mesh/force 0.616
           Step           Time
        1710000     3420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64308e+03    2.67615e+04    1.80207e+04    1.64506e+03   -4.02306e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14249e+03    1.56212e+05    6.13070e+05   -3.51543e+04   -4.51611e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48243e+04   -3.69697e+06    7.22609e+05   -2.97436e+06   -2.68713e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09792e+02   -2.05751e+02    2.14249e+01    4.47534e-06


DD  step 1714999  vol min/aver 0.617  load imb.: force  6.2%  pme mesh/force 0.727
           Step           Time
        1715000     3430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71320e+03    2.64453e+04    1.77541e+04    1.53019e+03   -4.05810e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24611e+03    1.56548e+05    6.12187e+05   -3.51514e+04   -4.51508e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48682e+04   -3.69699e+06    7.24341e+05   -2.97265e+06   -2.68633e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10535e+02   -2.05717e+02    7.72450e+00    4.54427e-06


DD  step 1719999  vol min/aver 0.646  load imb.: force  3.5%  pme mesh/force 0.613
           Step           Time
        1720000     3440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73760e+03    2.67606e+04    1.79235e+04    1.51457e+03   -3.86384e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24174e+03    1.55912e+05    6.18147e+05   -3.52046e+04   -4.52560e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48985e+04   -3.70153e+06    7.23499e+05   -2.97803e+06   -2.68546e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10174e+02   -2.06339e+02    1.27037e+02    4.60770e-06


DD  step 1724999  vol min/aver 0.618  load imb.: force  5.2%  pme mesh/force 0.626
           Step           Time
        1725000     3450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77073e+03    2.64812e+04    1.81599e+04    1.57631e+03   -4.17070e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09915e+03    1.55995e+05    6.14070e+05   -3.51516e+04   -4.51520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51730e+04   -3.69520e+06    7.22234e+05   -2.97297e+06   -2.68463e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09631e+02   -2.05719e+02    5.55731e+01    4.56429e-06


DD  step 1729999  vol min/aver 0.659  load imb.: force  5.0%  pme mesh/force 0.630
           Step           Time
        1730000     3460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.95883e+03    2.66679e+04    1.79941e+04    1.60434e+03   -3.98597e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15624e+03    1.55741e+05    6.13545e+05   -3.51931e+04   -4.51610e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49346e+04   -3.69668e+06    7.23057e+05   -2.97362e+06   -2.68375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09984e+02   -2.06205e+02    3.62532e+01    4.46590e-06


DD  step 1734999  vol min/aver 0.636  load imb.: force  4.6%  pme mesh/force 0.645
           Step           Time
        1735000     3470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68069e+03    2.69990e+04    1.83672e+04    1.69954e+03   -3.98747e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99144e+03    1.56022e+05    6.12273e+05   -3.51633e+04   -4.51774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51507e+04   -3.69871e+06    7.23358e+05   -2.97535e+06   -2.68292e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10113e+02   -2.05856e+02   -1.84995e+01    4.55987e-06


DD  step 1739999  vol min/aver 0.622  load imb.: force  3.2%  pme mesh/force 0.617
           Step           Time
        1740000     3480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27993e+03    2.66166e+04    1.83095e+04    1.65302e+03   -4.01340e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05366e+03    1.56338e+05    6.12707e+05   -3.51904e+04   -4.51698e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49327e+04   -3.69830e+06    7.23110e+05   -2.97519e+06   -2.68213e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10007e+02   -2.06173e+02    1.41870e+01    4.53495e-06


DD  step 1744999  vol min/aver 0.641  load imb.: force  3.9%  pme mesh/force 0.611
           Step           Time
        1745000     3490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78714e+03    2.66062e+04    1.79768e+04    1.63379e+03   -3.95142e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91102e+03    1.56064e+05    6.10661e+05   -3.51304e+04   -4.51412e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51608e+04   -3.69740e+06    7.22517e+05   -2.97489e+06   -2.68123e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09753e+02   -2.05471e+02   -5.42444e+01    4.67686e-06


DD  step 1749999  vol min/aver 0.617  load imb.: force  3.7%  pme mesh/force 0.613
           Step           Time
        1750000     3500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73169e+03    2.68030e+04    1.80892e+04    1.58253e+03   -3.96690e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02915e+03    1.55429e+05    6.11722e+05   -3.51371e+04   -4.51625e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50672e+04   -3.69890e+06    7.23670e+05   -2.97523e+06   -2.68043e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10247e+02   -2.05549e+02   -6.55046e+01    4.51274e-06


DD  step 1754999  vol min/aver 0.635  load imb.: force  3.5%  pme mesh/force 0.622
           Step           Time
        1755000     3510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75569e+03    2.63870e+04    1.81641e+04    1.57736e+03   -4.04315e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00467e+03    1.56384e+05    6.12050e+05   -3.52014e+04   -4.51943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48626e+04   -3.70149e+06    7.23301e+05   -2.97819e+06   -2.67957e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10089e+02   -2.06302e+02   -8.72063e+00    4.60562e-06


DD  step 1759999  vol min/aver 0.646  load imb.: force  4.0%  pme mesh/force 0.613
           Step           Time
        1760000     3520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28236e+03    2.65180e+04    1.81487e+04    1.70396e+03   -3.99074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05219e+03    1.56495e+05    6.11104e+05   -3.51729e+04   -4.51525e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48505e+04   -3.69826e+06    7.22976e+05   -2.97528e+06   -2.67875e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09950e+02   -2.05968e+02    1.60945e+00    4.52653e-06


DD  step 1764999  vol min/aver 0.634  load imb.: force  3.0%  pme mesh/force 0.609
           Step           Time
        1765000     3530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63548e+03    2.67063e+04    1.79690e+04    1.62591e+03   -3.95415e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97427e+03    1.56234e+05    6.08556e+05   -3.51248e+04   -4.51306e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47660e+04   -3.69867e+06    7.21888e+05   -2.97679e+06   -2.67786e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09483e+02   -2.05406e+02   -1.08672e+02    4.47344e-06


DD  step 1769999  vol min/aver 0.638  load imb.: force  4.1%  pme mesh/force 0.649
           Step           Time
        1770000     3540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62214e+03    2.63708e+04    1.79765e+04    1.66715e+03   -3.88197e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18205e+03    1.56124e+05    6.16756e+05   -3.51727e+04   -4.52389e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47776e+04   -3.70147e+06    7.21769e+05   -2.97970e+06   -2.67697e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09432e+02   -2.05966e+02    9.42583e+01    4.50232e-06


DD  step 1774999  vol min/aver 0.642  load imb.: force  3.7%  pme mesh/force 0.612
           Step           Time
        1775000     3550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.80220e+03    2.68468e+04    1.81335e+04    1.63498e+03   -3.96197e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09148e+03    1.55737e+05    6.13191e+05   -3.51427e+04   -4.51804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50776e+04   -3.69863e+06    7.24361e+05   -2.97427e+06   -2.67620e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10543e+02   -2.05615e+02   -2.68190e+01    4.52880e-06


DD  step 1779999  vol min/aver 0.633  load imb.: force  4.6%  pme mesh/force 0.613
           Step           Time
        1780000     3560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76017e+03    2.70530e+04    1.81334e+04    1.75105e+03   -4.07984e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07515e+03    1.57050e+05    6.10499e+05   -3.51876e+04   -4.51616e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49746e+04   -3.69813e+06    7.23156e+05   -2.97497e+06   -2.67533e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10027e+02   -2.06140e+02   -2.09567e+00    4.71563e-06


DD  step 1784999  vol min/aver 0.629  load imb.: force  4.2%  pme mesh/force 0.616
           Step           Time
        1785000     3570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64139e+03    2.63989e+04    1.81871e+04    1.58150e+03   -3.89430e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25161e+03    1.57068e+05    6.14844e+05   -3.51060e+04   -4.52083e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48842e+04   -3.69898e+06    7.23439e+05   -2.97554e+06   -2.67446e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10148e+02   -2.05187e+02    2.26763e+01    4.56892e-06


DD  step 1789999  vol min/aver 0.616  load imb.: force  4.2%  pme mesh/force 0.612
           Step           Time
        1790000     3580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52934e+03    2.65561e+04    1.79950e+04    1.57027e+03   -4.06009e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07197e+03    1.56530e+05    6.15899e+05   -3.52084e+04   -4.52517e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48651e+04   -3.70342e+06    7.22744e+05   -2.98068e+06   -2.67355e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09850e+02   -2.06384e+02    3.79036e+01    4.67531e-06


DD  step 1794999  vol min/aver 0.612  load imb.: force  3.4%  pme mesh/force 0.617
           Step           Time
        1795000     3590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35589e+03    2.65995e+04    1.79890e+04    1.63670e+03   -3.97215e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02673e+03    1.56625e+05    6.11848e+05   -3.52057e+04   -4.51761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52022e+04   -3.69951e+06    7.22007e+05   -2.97750e+06   -2.67273e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09534e+02   -2.06352e+02   -3.26682e+01    4.61669e-06


DD  step 1799999  vol min/aver 0.626  load imb.: force  4.1%  pme mesh/force 0.608
           Step           Time
        1800000     3600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67913e+03    2.63687e+04    1.78088e+04    1.64159e+03   -4.00463e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07783e+03    1.56103e+05    6.12157e+05   -3.52296e+04   -4.51995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48616e+04   -3.70248e+06    7.23578e+05   -2.97891e+06   -2.67193e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10208e+02   -2.06632e+02    1.83852e+01    4.55691e-06


DD  step 1804999  vol min/aver 0.619  load imb.: force  4.3%  pme mesh/force 0.622
           Step           Time
        1805000     3610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68760e+03    2.63231e+04    1.80778e+04    1.59095e+03   -4.03666e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10632e+03    1.55748e+05    6.10543e+05   -3.51760e+04   -4.51586e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47417e+04   -3.70025e+06    7.20309e+05   -2.97994e+06   -2.67106e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08806e+02   -2.06004e+02   -6.54598e+01    4.56960e-06


DD  step 1809999  vol min/aver 0.625  load imb.: force  6.1%  pme mesh/force 0.631
           Step           Time
        1810000     3620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58294e+03    2.62223e+04    1.81545e+04    1.54825e+03   -3.98601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14699e+03    1.55935e+05    6.13746e+05   -3.51774e+04   -4.51917e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50669e+04   -3.69993e+06    7.21869e+05   -2.97806e+06   -2.67019e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09475e+02   -2.06021e+02    7.05831e+01    4.60507e-06


DD  step 1814999  vol min/aver 0.631  load imb.: force  4.8%  pme mesh/force 0.620
           Step           Time
        1815000     3630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68516e+03    2.67079e+04    1.80188e+04    1.49814e+03   -4.04337e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07995e+03    1.56446e+05    6.07918e+05   -3.51919e+04   -4.51402e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47949e+04   -3.70011e+06    7.20476e+05   -2.97963e+06   -2.66930e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08878e+02   -2.06190e+02   -7.24134e+01    4.51269e-06


DD  step 1819999  vol min/aver 0.626  load imb.: force  4.1%  pme mesh/force 0.612
           Step           Time
        1820000     3640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73248e+03    2.63822e+04    1.81778e+04    1.59309e+03   -4.11769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01797e+03    1.55979e+05    6.12048e+05   -3.51920e+04   -4.51556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50729e+04   -3.69787e+06    7.22842e+05   -2.97502e+06   -2.66852e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09892e+02   -2.06192e+02   -2.21231e+01    4.74984e-06


DD  step 1824999  vol min/aver 0.609  load imb.: force  4.9%  pme mesh/force 0.632
           Step           Time
        1825000     3650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57607e+03    2.64576e+04    1.81253e+04    1.63525e+03   -3.91636e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19418e+03    1.56343e+05    6.11833e+05   -3.51871e+04   -4.51405e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51240e+04   -3.69587e+06    7.25236e+05   -2.97063e+06   -2.66766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10918e+02   -2.06134e+02    4.64960e+01    4.67049e-06


DD  step 1829999  vol min/aver 0.623  load imb.: force  3.5%  pme mesh/force 0.619
           Step           Time
        1830000     3660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40295e+03    2.65237e+04    1.79781e+04    1.56309e+03   -4.22653e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19695e+03    1.57161e+05    6.13192e+05   -3.51705e+04   -4.52128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48860e+04   -3.70177e+06    7.23348e+05   -2.97842e+06   -2.66685e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10109e+02   -2.05940e+02   -1.39487e+01    4.46658e-06


DD  step 1834999  vol min/aver 0.619  load imb.: force  5.1%  pme mesh/force 0.647
           Step           Time
        1835000     3670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.81550e+03    2.67207e+04    1.80295e+04    1.59908e+03   -4.10748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19243e+03    1.56053e+05    6.12177e+05   -3.51574e+04   -4.51359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49204e+04   -3.69534e+06    7.23126e+05   -2.97222e+06   -2.66596e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10014e+02   -2.05787e+02    2.08555e+01    4.74781e-06


DD  step 1839999  vol min/aver 0.613  load imb.: force  4.1%  pme mesh/force 0.625
           Step           Time
        1840000     3680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42713e+03    2.60530e+04    1.80623e+04    1.60051e+03   -3.87446e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19480e+03    1.56615e+05    6.06641e+05   -3.51713e+04   -4.51360e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48105e+04   -3.70125e+06    7.22136e+05   -2.97911e+06   -2.66514e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09589e+02   -2.05949e+02   -1.01573e+02    4.64998e-06


DD  step 1844999  vol min/aver 0.587  load imb.: force  4.7%  pme mesh/force 0.633
           Step           Time
        1845000     3690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76707e+03    2.64957e+04    1.80548e+04    1.62669e+03   -3.96940e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13615e+03    1.56730e+05    6.09359e+05   -3.51646e+04   -4.51157e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50117e+04   -3.69552e+06    7.21408e+05   -2.97411e+06   -2.66429e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09277e+02   -2.05871e+02   -1.19943e+01    4.63896e-06


DD  step 1849999  vol min/aver 0.613  load imb.: force  4.5%  pme mesh/force 0.622
           Step           Time
        1850000     3700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77829e+03    2.66456e+04    1.81406e+04    1.63640e+03   -4.07311e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99465e+03    1.56123e+05    6.10732e+05   -3.51424e+04   -4.51191e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48747e+04   -3.69520e+06    7.20965e+05   -2.97423e+06   -2.66340e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09087e+02   -2.05612e+02   -9.33625e+01    4.62519e-06


DD  step 1854999  vol min/aver 0.638  load imb.: force  4.5%  pme mesh/force 0.634
           Step           Time
        1855000     3710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45271e+03    2.63866e+04    1.80195e+04    1.62031e+03   -4.10928e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19658e+03    1.56105e+05    6.13256e+05   -3.51940e+04   -4.52162e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49554e+04   -3.70293e+06    7.22420e+05   -2.98051e+06   -2.66255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09711e+02   -2.06215e+02   -1.58721e+01    4.59875e-06


DD  step 1859999  vol min/aver 0.634  load imb.: force  3.2%  pme mesh/force 0.605
           Step           Time
        1860000     3720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59848e+03    2.66573e+04    1.79743e+04    1.60433e+03   -4.00398e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04422e+03    1.56475e+05    6.16423e+05   -3.52134e+04   -4.52584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48754e+04   -3.70341e+06    7.22972e+05   -2.98044e+06   -2.66165e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09948e+02   -2.06443e+02    5.17008e+01    4.60256e-06


DD  step 1864999  vol min/aver 0.610  load imb.: force  3.7%  pme mesh/force 0.604
           Step           Time
        1865000     3730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52775e+03    2.68899e+04    1.79577e+04    1.57382e+03   -4.00334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01079e+03    1.56042e+05    6.10881e+05   -3.51306e+04   -4.51772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49174e+04   -3.70105e+06    7.23718e+05   -2.97733e+06   -2.66085e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10268e+02   -2.05474e+02   -3.87188e+01    4.50390e-06


DD  step 1869999  vol min/aver 0.631  load imb.: force  4.2%  pme mesh/force 0.614
           Step           Time
        1870000     3740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67851e+03    2.67855e+04    1.81047e+04    1.59837e+03   -4.06070e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05779e+03    1.55923e+05    6.12551e+05   -3.51817e+04   -4.51937e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51428e+04   -3.70078e+06    7.21537e+05   -2.97924e+06   -2.65994e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09333e+02   -2.06071e+02   -1.63696e+01    4.54434e-06


DD  step 1874999  vol min/aver 0.605  load imb.: force  4.3%  pme mesh/force 0.619
           Step           Time
        1875000     3750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54387e+03    2.69490e+04    1.80026e+04    1.60476e+03   -4.03630e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10928e+03    1.55789e+05    6.16445e+05   -3.51359e+04   -4.52452e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49781e+04   -3.70228e+06    7.23630e+05   -2.97864e+06   -2.65908e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10230e+02   -2.05535e+02    1.03583e+01    4.57847e-06


DD  step 1879999  vol min/aver 0.618  load imb.: force  3.3%  pme mesh/force 0.603
           Step           Time
        1880000     3760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74099e+03    2.62936e+04    1.80000e+04    1.54576e+03   -3.97490e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19988e+03    1.56160e+05    6.13213e+05   -3.51342e+04   -4.51984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50455e+04   -3.70075e+06    7.22896e+05   -2.97785e+06   -2.65823e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09915e+02   -2.05516e+02    1.17722e+01    4.46057e-06


DD  step 1884999  vol min/aver 0.611  load imb.: force  4.6%  pme mesh/force 0.614
           Step           Time
        1885000     3770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70485e+03    2.66504e+04    1.80038e+04    1.61792e+03   -3.95041e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94501e+03    1.55908e+05    6.14818e+05   -3.51426e+04   -4.52362e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49637e+04   -3.70311e+06    7.23744e+05   -2.97936e+06   -2.65742e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10279e+02   -2.05614e+02   -3.38871e+01    4.52241e-06


DD  step 1889999  vol min/aver 0.623  load imb.: force  3.6%  pme mesh/force 0.609
           Step           Time
        1890000     3780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68553e+03    2.70285e+04    1.81195e+04    1.58154e+03   -4.15449e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17916e+03    1.56094e+05    6.10180e+05   -3.51796e+04   -4.51427e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47451e+04   -3.69799e+06    7.23808e+05   -2.97418e+06   -2.65656e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10306e+02   -2.06046e+02   -2.21774e+01    4.60427e-06


DD  step 1894999  vol min/aver 0.630  load imb.: force  4.5%  pme mesh/force 0.607
           Step           Time
        1895000     3790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56819e+03    2.64216e+04    1.79713e+04    1.60241e+03   -3.97112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15916e+03    1.56670e+05    6.10133e+05   -3.51839e+04   -4.51600e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46686e+04   -3.69996e+06    7.25337e+05   -2.97462e+06   -2.65570e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10962e+02   -2.06097e+02   -3.03318e+01    4.51720e-06


DD  step 1899999  vol min/aver 0.618  load imb.: force  4.3%  pme mesh/force 0.612
           Step           Time
        1900000     3800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58389e+03    2.65773e+04    1.80035e+04    1.56837e+03   -4.04809e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18705e+03    1.56346e+05    6.09276e+05   -3.51914e+04   -4.51408e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50474e+04   -3.69873e+06    7.24026e+05   -2.97471e+06   -2.65484e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10400e+02   -2.06185e+02   -3.48553e+01    4.62684e-06


DD  step 1904999  vol min/aver 0.625  load imb.: force  3.3%  pme mesh/force 0.612
           Step           Time
        1905000     3810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72662e+03    2.65131e+04    1.81537e+04    1.56084e+03   -4.03115e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14047e+03    1.56662e+05    6.08818e+05   -3.51499e+04   -4.51167e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49080e+04   -3.69637e+06    7.24932e+05   -2.97143e+06   -2.65394e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10788e+02   -2.05700e+02   -6.76154e+01    4.48984e-06

Writing checkpoint, step 1908000 at Tue Jan 31 10:40:39 2023



DD  step 1909999  vol min/aver 0.658  load imb.: force  3.3%  pme mesh/force 0.597
           Step           Time
        1910000     3820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48687e+03    2.60080e+04    1.80811e+04    1.59949e+03   -4.04875e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29700e+03    1.56720e+05    6.12227e+05   -3.51609e+04   -4.51544e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49416e+04   -3.69729e+06    7.21558e+05   -2.97573e+06   -2.65313e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09342e+02   -2.05828e+02    1.42431e+01    4.56155e-06


DD  step 1914999  vol min/aver 0.631  load imb.: force  4.0%  pme mesh/force 0.607
           Step           Time
        1915000     3830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75432e+03    2.67218e+04    1.79940e+04    1.57704e+03   -4.10726e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14266e+03    1.56692e+05    6.15995e+05   -3.51653e+04   -4.51997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49427e+04   -3.69742e+06    7.22156e+05   -2.97526e+06   -2.65219e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09598e+02   -2.05879e+02    6.85195e+01    4.55041e-06


DD  step 1919999  vol min/aver 0.633  load imb.: force  4.2%  pme mesh/force 0.666
           Step           Time
        1920000     3840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70215e+03    2.64661e+04    1.80778e+04    1.55106e+03   -4.06519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.38738e+03    1.56038e+05    6.09504e+05   -3.51648e+04   -4.51605e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45764e+04   -3.70097e+06    7.23490e+05   -2.97748e+06   -2.65140e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10170e+02   -2.05873e+02   -4.14272e+01    4.58143e-06


DD  step 1924999  vol min/aver 0.629  load imb.: force  4.0%  pme mesh/force 0.608
           Step           Time
        1925000     3850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63497e+03    2.66212e+04    1.80732e+04    1.60349e+03   -4.01006e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08658e+03    1.55813e+05    6.11998e+05   -3.51024e+04   -4.51544e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49896e+04   -3.69773e+06    7.21631e+05   -2.97610e+06   -2.65055e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09373e+02   -2.05145e+02   -4.36306e+01    4.58667e-06


DD  step 1929999  vol min/aver 0.616  load imb.: force  4.2%  pme mesh/force 0.601
           Step           Time
        1930000     3860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52203e+03    2.64202e+04    1.81757e+04    1.58214e+03   -4.01884e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14127e+03    1.56754e+05    6.12749e+05   -3.51641e+04   -4.51899e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50485e+04   -3.69978e+06    7.23427e+05   -2.97635e+06   -2.64965e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10143e+02   -2.05866e+02   -2.41525e+00    4.56419e-06


DD  step 1934999  vol min/aver 0.630  load imb.: force  3.5%  pme mesh/force 0.613
           Step           Time
        1935000     3870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63780e+03    2.62625e+04    1.81215e+04    1.57522e+03   -4.08629e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11821e+03    1.56150e+05    6.11795e+05   -3.51880e+04   -4.51849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50134e+04   -3.70109e+06    7.23687e+05   -2.97740e+06   -2.64884e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10255e+02   -2.06145e+02   -2.73917e+01    4.49390e-06


DD  step 1939999  vol min/aver 0.662  load imb.: force  4.0%  pme mesh/force 0.608
           Step           Time
        1940000     3880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55255e+03    2.66712e+04    1.81969e+04    1.66863e+03   -3.82750e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10081e+03    1.55996e+05    6.13519e+05   -3.51742e+04   -4.51515e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51634e+04   -3.69528e+06    7.25088e+05   -2.97019e+06   -2.64797e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10855e+02   -2.05984e+02    3.25954e+01    4.60193e-06


DD  step 1944999  vol min/aver 0.626  load imb.: force  3.2%  pme mesh/force 0.618
           Step           Time
        1945000     3890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.84621e+03    2.63402e+04    1.77913e+04    1.58192e+03   -4.00848e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14498e+03    1.55725e+05    6.13131e+05   -3.52121e+04   -4.52045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50535e+04   -3.70206e+06    7.19512e+05   -2.98254e+06   -2.64709e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08465e+02   -2.06427e+02   -2.65511e+01    4.45456e-06


DD  step 1949999  vol min/aver 0.634  load imb.: force  3.6%  pme mesh/force 0.615
           Step           Time
        1950000     3900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.85359e+03    2.64318e+04    1.80923e+04    1.61914e+03   -4.00474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06340e+03    1.55912e+05    6.14295e+05   -3.51713e+04   -4.51640e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48606e+04   -3.69645e+06    7.21925e+05   -2.97453e+06   -2.64632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09499e+02   -2.05950e+02    3.09478e+01    4.64076e-06


DD  step 1954999  vol min/aver 0.616  load imb.: force  4.0%  pme mesh/force 0.635
           Step           Time
        1955000     3910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66123e+03    2.63574e+04    1.80832e+04    1.59851e+03   -4.05962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99923e+03    1.56261e+05    6.13571e+05   -3.51998e+04   -4.52300e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50484e+04   -3.70367e+06    7.20298e+05   -2.98338e+06   -2.64542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08802e+02   -2.06283e+02   -2.09636e+01    4.55641e-06


DD  step 1959999  vol min/aver 0.619  load imb.: force  4.6%  pme mesh/force 0.649
           Step           Time
        1960000     3920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56902e+03    2.63579e+04    1.80362e+04    1.59019e+03   -3.99116e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11621e+03    1.56203e+05    6.17577e+05   -3.51833e+04   -4.52383e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49273e+04   -3.70063e+06    7.22765e+05   -2.97786e+06   -2.64462e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09859e+02   -2.06090e+02    1.05201e+02    4.66862e-06


DD  step 1964999  vol min/aver 0.639  load imb.: force  4.0%  pme mesh/force 0.604
           Step           Time
        1965000     3930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.87281e+03    2.65681e+04    1.79695e+04    1.68019e+03   -3.97914e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98098e+03    1.55730e+05    6.12151e+05   -3.51429e+04   -4.51856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50926e+04   -3.70064e+06    7.26146e+05   -2.97449e+06   -2.64376e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11309e+02   -2.05617e+02   -6.28448e+01    4.47954e-06


DD  step 1969999  vol min/aver 0.608  load imb.: force  4.7%  pme mesh/force 0.639
           Step           Time
        1970000     3940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71417e+03    2.63022e+04    1.78565e+04    1.70480e+03   -3.94659e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25416e+03    1.56015e+05    6.15422e+05   -3.52025e+04   -4.52068e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49840e+04   -3.69957e+06    7.25742e+05   -2.97383e+06   -2.64290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11135e+02   -2.06315e+02    9.12308e+01    4.41062e-06


DD  step 1974999  vol min/aver 0.632  load imb.: force  3.8%  pme mesh/force 0.605
           Step           Time
        1975000     3950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42443e+03    2.61244e+04    1.80914e+04    1.68387e+03   -3.90907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01886e+03    1.56087e+05    6.14813e+05   -3.51697e+04   -4.51994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50163e+04   -3.69976e+06    7.22430e+05   -2.97733e+06   -2.64201e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09716e+02   -2.05931e+02    1.93990e+01    4.46681e-06


DD  step 1979999  vol min/aver 0.623  load imb.: force  4.1%  pme mesh/force 0.611
           Step           Time
        1980000     3960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70424e+03    2.65650e+04    1.80677e+04    1.61563e+03   -3.97999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10676e+03    1.56008e+05    6.12008e+05   -3.52367e+04   -4.51901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50348e+04   -3.70112e+06    7.23340e+05   -2.97778e+06   -2.64116e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10106e+02   -2.06716e+02   -1.72741e+01    4.71238e-06


DD  step 1984999  vol min/aver 0.631  load imb.: force  3.9%  pme mesh/force 0.627
           Step           Time
        1985000     3970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70523e+03    2.68371e+04    1.79288e+04    1.67064e+03   -4.07744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10452e+03    1.56312e+05    6.05186e+05   -3.51644e+04   -4.50778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49072e+04   -3.69637e+06    7.22001e+05   -2.97437e+06   -2.64032e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09532e+02   -2.05869e+02   -1.43583e+02    4.56888e-06


DD  step 1989999  vol min/aver 0.625  load imb.: force  3.6%  pme mesh/force 0.607
           Step           Time
        1990000     3980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77506e+03    2.65042e+04    1.81564e+04    1.60384e+03   -3.92861e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01909e+03    1.56050e+05    6.16835e+05   -3.51660e+04   -4.52171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47859e+04   -3.69908e+06    7.23126e+05   -2.97595e+06   -2.63947e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10014e+02   -2.05888e+02    2.23239e+01    4.57558e-06


DD  step 1994999  vol min/aver 0.603  load imb.: force  4.1%  pme mesh/force 0.621
           Step           Time
        1995000     3990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51503e+03    2.66356e+04    1.80016e+04    1.56383e+03   -4.07861e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10885e+03    1.56279e+05    6.09792e+05   -3.51415e+04   -4.51528e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50749e+04   -3.69953e+06    7.21162e+05   -2.97837e+06   -2.63864e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09172e+02   -2.05601e+02   -6.14979e+01    4.53630e-06


DD  step 1999999  vol min/aver 0.617  load imb.: force  3.6%  pme mesh/force 0.611
           Step           Time
        2000000     4000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68623e+03    2.63772e+04    1.79247e+04    1.66654e+03   -4.05610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29260e+03    1.56113e+05    6.12248e+05   -3.51442e+04   -4.51810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49516e+04   -3.70004e+06    7.24740e+05   -2.97530e+06   -2.63785e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10706e+02   -2.05633e+02    2.35413e-01    4.58189e-06


DD  step 2004999  vol min/aver 0.611  load imb.: force  3.9%  pme mesh/force 0.605
           Step           Time
        2005000     4010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62174e+03    2.65658e+04    1.81809e+04    1.62123e+03   -4.02245e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12162e+03    1.55954e+05    6.08374e+05   -3.51113e+04   -4.51054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49968e+04   -3.69623e+06    7.22711e+05   -2.97352e+06   -2.63699e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09836e+02   -2.05249e+02   -5.78242e+01    4.51108e-06


DD  step 2009999  vol min/aver 0.631  load imb.: force  5.5%  pme mesh/force 0.634
           Step           Time
        2010000     4020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72062e+03    2.62209e+04    1.80862e+04    1.51874e+03   -4.15934e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08959e+03    1.56227e+05    6.14491e+05   -3.51841e+04   -4.52040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49202e+04   -3.70047e+06    7.21520e+05   -2.97895e+06   -2.63616e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09325e+02   -2.06099e+02    2.38015e+01    4.58216e-06


DD  step 2014999  vol min/aver 0.599  load imb.: force  3.2%  pme mesh/force 0.611
           Step           Time
        2015000     4030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72830e+03    2.61694e+04    1.78880e+04    1.58034e+03   -4.06424e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.40207e+03    1.56115e+05    6.15515e+05   -3.51578e+04   -4.52328e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47129e+04   -3.70240e+06    7.20508e+05   -2.98189e+06   -2.63531e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08891e+02   -2.05792e+02    5.88443e+01    4.63093e-06


DD  step 2019999  vol min/aver 0.614  load imb.: force  3.7%  pme mesh/force 0.623
           Step           Time
        2020000     4040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60615e+03    2.64524e+04    1.80294e+04    1.58094e+03   -4.04097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08641e+03    1.56491e+05    6.15807e+05   -3.51878e+04   -4.52168e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46801e+04   -3.70018e+06    7.23076e+05   -2.97710e+06   -2.63444e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09992e+02   -2.06142e+02    5.61941e+01    4.67860e-06


DD  step 2024999  vol min/aver 0.613  load imb.: force  3.6%  pme mesh/force 0.616
           Step           Time
        2025000     4050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48280e+03    2.61939e+04    1.82570e+04    1.65443e+03   -3.97134e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13804e+03    1.55799e+05    6.11052e+05   -3.51688e+04   -4.51751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47873e+04   -3.70129e+06    7.24544e+05   -2.97674e+06   -2.63364e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10622e+02   -2.05921e+02   -4.93821e+01    4.60957e-06


DD  step 2029999  vol min/aver 0.599  load imb.: force  5.0%  pme mesh/force 0.633
           Step           Time
        2030000     4060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52277e+03    2.65637e+04    1.82265e+04    1.61725e+03   -3.99356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21707e+03    1.56352e+05    6.11885e+05   -3.51948e+04   -4.51755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49331e+04   -3.69942e+06    7.22996e+05   -2.97643e+06   -2.63272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09958e+02   -2.06225e+02    8.22211e+00    4.62495e-06


DD  step 2034999  vol min/aver 0.587  load imb.: force  3.9%  pme mesh/force 0.614
           Step           Time
        2035000     4070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58436e+03    2.65796e+04    1.78146e+04    1.68219e+03   -3.99991e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05225e+03    1.55476e+05    6.13369e+05   -3.51449e+04   -4.51734e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49067e+04   -3.69902e+06    7.21465e+05   -2.97756e+06   -2.63189e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09302e+02   -2.05640e+02    7.90947e+00    4.61943e-06


DD  step 2039999  vol min/aver 0.638  load imb.: force  4.5%  pme mesh/force 0.617
           Step           Time
        2040000     4080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30342e+03    2.68100e+04    1.80697e+04    1.63410e+03   -3.91414e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25158e+03    1.56007e+05    6.15214e+05   -3.51963e+04   -4.52029e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49404e+04   -3.69917e+06    7.22089e+05   -2.97708e+06   -2.63100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09569e+02   -2.06242e+02    8.13828e+01    4.62124e-06


DD  step 2044999  vol min/aver 0.615  load imb.: force  3.9%  pme mesh/force 0.612
           Step           Time
        2045000     4090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33932e+03    2.67759e+04    1.81419e+04    1.62380e+03   -4.12231e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21612e+03    1.56135e+05    6.15312e+05   -3.50988e+04   -4.52230e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49028e+04   -3.70107e+06    7.22140e+05   -2.97893e+06   -2.63014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09591e+02   -2.05102e+02    4.36992e+01    4.54236e-06


DD  step 2049999  vol min/aver 0.645  load imb.: force  3.6%  pme mesh/force 0.626
           Step           Time
        2050000     4100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51473e+03    2.65508e+04    1.81050e+04    1.61353e+03   -3.97055e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15220e+03    1.55772e+05    6.11754e+05   -3.51943e+04   -4.52028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48576e+04   -3.70313e+06    7.21052e+05   -2.98208e+06   -2.62935e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09125e+02   -2.06219e+02   -6.97945e+01    4.68438e-06


DD  step 2054999  vol min/aver 0.630  load imb.: force  3.0%  pme mesh/force 0.617
           Step           Time
        2055000     4110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77700e+03    2.63883e+04    1.80505e+04    1.51983e+03   -4.13659e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18427e+03    1.55999e+05    6.14040e+05   -3.52024e+04   -4.51640e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48882e+04   -3.69689e+06    7.23686e+05   -2.97321e+06   -2.62847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10254e+02   -2.06313e+02    6.49409e+01    4.68863e-06


DD  step 2059999  vol min/aver 0.637  load imb.: force  3.2%  pme mesh/force 0.616
           Step           Time
        2060000     4120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64260e+03    2.64764e+04    1.81747e+04    1.57915e+03   -3.98625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18606e+03    1.56399e+05    6.10143e+05   -3.51114e+04   -4.51763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46207e+04   -3.70151e+06    7.22736e+05   -2.97877e+06   -2.62770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09847e+02   -2.05249e+02   -8.38984e+01    4.59174e-06


DD  step 2064999  vol min/aver 0.576  load imb.: force  4.4%  pme mesh/force 0.612
           Step           Time
        2065000     4130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59273e+03    2.65497e+04    1.79190e+04    1.53829e+03   -3.99727e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17206e+03    1.55813e+05    6.09843e+05   -3.51198e+04   -4.51520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47582e+04   -3.70013e+06    7.23197e+05   -2.97693e+06   -2.62679e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10044e+02   -2.05348e+02   -2.44483e+01    4.68009e-06


DD  step 2069999  vol min/aver 0.605  load imb.: force  3.1%  pme mesh/force 0.610
           Step           Time
        2070000     4140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38435e+03    2.66808e+04    1.80970e+04    1.65980e+03   -3.95166e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19813e+03    1.56332e+05    6.17304e+05   -3.51880e+04   -4.52363e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49380e+04   -3.70017e+06    7.21292e+05   -2.97888e+06   -2.62593e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09228e+02   -2.06145e+02    1.14541e+02    4.70133e-06


DD  step 2074999  vol min/aver 0.615  load imb.: force  6.4%  pme mesh/force 0.621
           Step           Time
        2075000     4150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.80394e+03    2.61728e+04    1.80543e+04    1.71629e+03   -3.98238e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09160e+03    1.56734e+05    6.13133e+05   -3.51697e+04   -4.51966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47989e+04   -3.70031e+06    7.22767e+05   -2.97754e+06   -2.62513e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09860e+02   -2.05931e+02    2.30301e+00    4.51705e-06


DD  step 2079999  vol min/aver 0.588  load imb.: force  3.5%  pme mesh/force 0.603
           Step           Time
        2080000     4160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34848e+03    2.67546e+04    1.79778e+04    1.60688e+03   -4.00082e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10790e+03    1.56394e+05    6.14867e+05   -3.52120e+04   -4.52087e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50908e+04   -3.69994e+06    7.23154e+05   -2.97678e+06   -2.62429e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10026e+02   -2.06425e+02    3.84507e+01    4.52110e-06


DD  step 2084999  vol min/aver 0.619  load imb.: force  7.3%  pme mesh/force 0.656
           Step           Time
        2085000     4170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57260e+03    2.64160e+04    1.80912e+04    1.51916e+03   -3.98088e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21584e+03    1.56039e+05    6.15884e+05   -3.51817e+04   -4.52190e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50421e+04   -3.70028e+06    7.24191e+05   -2.97609e+06   -2.62342e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10470e+02   -2.06071e+02    8.57174e+01    4.64154e-06


DD  step 2089999  vol min/aver 0.620  load imb.: force  5.2%  pme mesh/force 0.643
           Step           Time
        2090000     4180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50735e+03    2.70237e+04    1.79261e+04    1.72264e+03   -3.94005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95641e+03    1.56147e+05    6.10730e+05   -3.51294e+04   -4.51459e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51168e+04   -3.69753e+06    7.25354e+05   -2.97217e+06   -2.62262e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10969e+02   -2.05460e+02   -5.52905e+01    4.49334e-06


DD  step 2094999  vol min/aver 0.639  load imb.: force  3.8%  pme mesh/force 0.625
           Step           Time
        2095000     4190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52746e+03    2.65688e+04    1.81098e+04    1.59557e+03   -4.06422e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16640e+03    1.56568e+05    6.14448e+05   -3.51694e+04   -4.52197e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47879e+04   -3.70143e+06    7.24628e+05   -2.97680e+06   -2.62173e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10658e+02   -2.05927e+02   -9.38416e-01    4.65072e-06


DD  step 2099999  vol min/aver 0.653  load imb.: force  3.8%  pme mesh/force 0.611
           Step           Time
        2100000     4200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.81433e+03    2.64889e+04    1.79747e+04    1.63978e+03   -4.01762e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12709e+03    1.56805e+05    6.13408e+05   -3.51609e+04   -4.51773e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50514e+04   -3.69760e+06    7.24550e+05   -2.97305e+06   -2.62091e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10624e+02   -2.05828e+02    2.37896e+01    4.54643e-06


DD  step 2104999  vol min/aver 0.624  load imb.: force  6.0%  pme mesh/force 0.648
           Step           Time
        2105000     4210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.00347e+04    2.62336e+04    1.82843e+04    1.63855e+03   -4.13515e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18600e+03    1.56267e+05    6.12532e+05   -3.51778e+04   -4.52013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47568e+04   -3.70151e+06    7.23292e+05   -2.97822e+06   -2.62010e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10085e+02   -2.06026e+02   -2.17878e+01    4.46718e-06


DD  step 2109999  vol min/aver 0.645  load imb.: force  3.6%  pme mesh/force 0.612
           Step           Time
        2110000     4220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.81163e+03    2.64369e+04    1.80478e+04    1.67057e+03   -4.04278e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14784e+03    1.55846e+05    6.11112e+05   -3.51989e+04   -4.51679e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50171e+04   -3.69995e+06    7.24269e+05   -2.97568e+06   -2.61924e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10504e+02   -2.06272e+02   -2.86769e+01    4.52159e-06


DD  step 2114999  vol min/aver 0.632  load imb.: force  4.5%  pme mesh/force 0.626
           Step           Time
        2115000     4230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49539e+03    2.62675e+04    1.81387e+04    1.66416e+03   -3.93950e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21766e+03    1.56453e+05    6.09824e+05   -3.51539e+04   -4.51498e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46331e+04   -3.69938e+06    7.22060e+05   -2.97732e+06   -2.61839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09557e+02   -2.05747e+02   -2.03676e+01    4.52520e-06


DD  step 2119999  vol min/aver 0.625  load imb.: force  3.8%  pme mesh/force 0.616
           Step           Time
        2120000     4240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76058e+03    2.65114e+04    1.80408e+04    1.60759e+03   -4.00827e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04751e+03    1.56714e+05    6.10883e+05   -3.51698e+04   -4.51514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48099e+04   -3.69795e+06    7.23489e+05   -2.97446e+06   -2.61754e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10169e+02   -2.05932e+02   -4.36737e+01    4.74460e-06


DD  step 2124999  vol min/aver 0.632  load imb.: force  7.1%  pme mesh/force 0.684
           Step           Time
        2125000     4250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48353e+03    2.66344e+04    1.82312e+04    1.65646e+03   -4.01518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25438e+03    1.56240e+05    6.09840e+05   -3.51683e+04   -4.51422e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48067e+04   -3.69826e+06    7.23592e+05   -2.97467e+06   -2.61664e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10214e+02   -2.05914e+02   -2.16878e+01    4.64906e-06


DD  step 2129999  vol min/aver 0.615  load imb.: force  4.0%  pme mesh/force 0.617
           Step           Time
        2130000     4260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70378e+03    2.66523e+04    1.81862e+04    1.63526e+03   -3.93347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16436e+03    1.55609e+05    6.11116e+05   -3.51924e+04   -4.51346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49835e+04   -3.69654e+06    7.24413e+05   -2.97212e+06   -2.61582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10566e+02   -2.06197e+02    2.44297e+01    4.51881e-06


DD  step 2134999  vol min/aver 0.625  load imb.: force  5.0%  pme mesh/force 0.660
           Step           Time
        2135000     4270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.83796e+03    2.71515e+04    1.79904e+04    1.69877e+03   -4.05881e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99733e+03    1.56000e+05    6.11108e+05   -3.51784e+04   -4.51882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47784e+04   -3.70149e+06    7.27050e+05   -2.97444e+06   -2.61499e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11696e+02   -2.06033e+02   -4.34228e+01    4.65937e-06


DD  step 2139999  vol min/aver 0.651  load imb.: force  4.7%  pme mesh/force 0.611
           Step           Time
        2140000     4280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59718e+03    2.61326e+04    1.80886e+04    1.61074e+03   -3.98730e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98688e+03    1.55842e+05    6.15888e+05   -3.52210e+04   -4.52489e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48801e+04   -3.70407e+06    7.21273e+05   -2.98280e+06   -2.61408e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09219e+02   -2.06531e+02    1.32648e+01    4.58733e-06


DD  step 2144999  vol min/aver 0.661  load imb.: force  3.6%  pme mesh/force 0.613
           Step           Time
        2145000     4290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45681e+03    2.67164e+04    1.80684e+04    1.55915e+03   -4.05171e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29246e+03    1.55614e+05    6.12746e+05   -3.51280e+04   -4.51568e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50822e+04   -3.69732e+06    7.20786e+05   -2.97654e+06   -2.61322e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09011e+02   -2.05443e+02    3.27685e+01    4.53440e-06

Writing checkpoint, step 2147750 at Tue Jan 31 10:55:39 2023



DD  step 2149999  vol min/aver 0.619  load imb.: force  4.3%  pme mesh/force 0.614
           Step           Time
        2150000     4300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55420e+03    2.61170e+04    1.79877e+04    1.64032e+03   -4.05072e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16025e+03    1.56208e+05    6.09028e+05   -3.51609e+04   -4.51508e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47857e+04   -3.70081e+06    7.21824e+05   -2.97899e+06   -2.61241e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09456e+02   -2.05827e+02   -7.86915e+01    4.55363e-06


DD  step 2154999  vol min/aver 0.655  load imb.: force  4.0%  pme mesh/force 0.614
           Step           Time
        2155000     4310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55686e+03    2.65278e+04    1.78489e+04    1.55469e+03   -3.95023e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10611e+03    1.56045e+05    6.11591e+05   -3.52061e+04   -4.51946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46834e+04   -3.70270e+06    7.23481e+05   -2.97922e+06   -2.61153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10166e+02   -2.06357e+02   -1.43527e+01    4.74236e-06


DD  step 2159999  vol min/aver 0.618  load imb.: force  5.6%  pme mesh/force 0.635
           Step           Time
        2160000     4320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56426e+03    2.61226e+04    1.79749e+04    1.58934e+03   -4.04897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30754e+03    1.56879e+05    6.11049e+05   -3.51385e+04   -4.51708e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48660e+04   -3.69991e+06    7.21288e+05   -2.97862e+06   -2.61069e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09226e+02   -2.05566e+02   -6.02909e+01    4.58932e-06


DD  step 2164999  vol min/aver 0.644  load imb.: force  3.6%  pme mesh/force 0.620
           Step           Time
        2165000     4330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37771e+03    2.64757e+04    1.79836e+04    1.58801e+03   -3.94025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15255e+03    1.56404e+05    6.13379e+05   -3.51324e+04   -4.51838e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47209e+04   -3.69937e+06    7.21876e+05   -2.97750e+06   -2.60990e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09478e+02   -2.05495e+02   -9.64995e+00    4.77749e-06


DD  step 2169999  vol min/aver 0.638  load imb.: force  4.2%  pme mesh/force 0.630
           Step           Time
        2170000     4340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77648e+03    2.63360e+04    1.82232e+04    1.59791e+03   -4.00612e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97747e+03    1.56584e+05    6.12538e+05   -3.51869e+04   -4.52103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46722e+04   -3.70252e+06    7.23178e+05   -2.97934e+06   -2.60904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10036e+02   -2.06132e+02   -6.40283e+01    4.77157e-06


DD  step 2174999  vol min/aver 0.628  load imb.: force  3.4%  pme mesh/force 0.618
           Step           Time
        2175000     4350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59332e+03    2.65356e+04    1.81060e+04    1.63585e+03   -4.05878e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07634e+03    1.56065e+05    6.13105e+05   -3.51770e+04   -4.51765e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47618e+04   -3.69901e+06    7.22208e+05   -2.97680e+06   -2.60814e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09620e+02   -2.06016e+02   -9.43031e+00    4.67458e-06


DD  step 2179999  vol min/aver 0.649  load imb.: force  3.9%  pme mesh/force 0.636
           Step           Time
        2180000     4360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47412e+03    2.60390e+04    1.83714e+04    1.56619e+03   -4.05499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05043e+03    1.56506e+05    6.12101e+05   -3.52302e+04   -4.51916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48983e+04   -3.70144e+06    7.21384e+05   -2.98005e+06   -2.60735e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09267e+02   -2.06639e+02    6.92845e+00    4.55040e-06


DD  step 2184999  vol min/aver 0.631  load imb.: force  4.0%  pme mesh/force 0.605
           Step           Time
        2185000     4370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77781e+03    2.67473e+04    1.81830e+04    1.62086e+03   -4.07583e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98080e+03    1.56086e+05    6.11671e+05   -3.51876e+04   -4.51819e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47570e+04   -3.70063e+06    7.23830e+05   -2.97680e+06   -2.60644e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10316e+02   -2.06140e+02   -3.61650e+01    4.53289e-06


DD  step 2189999  vol min/aver 0.654  load imb.: force  4.3%  pme mesh/force 0.621
           Step           Time
        2190000     4380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52980e+03    2.62282e+04    1.80232e+04    1.59908e+03   -4.05900e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.39506e+03    1.56800e+05    6.08071e+05   -3.51609e+04   -4.51171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47289e+04   -3.69755e+06    7.23911e+05   -2.97364e+06   -2.60563e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10350e+02   -2.05828e+02   -7.80842e+01    4.71894e-06


DD  step 2194999  vol min/aver 0.661  load imb.: force  4.5%  pme mesh/force 0.633
           Step           Time
        2195000     4390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49524e+03    2.65621e+04    1.81494e+04    1.54419e+03   -4.08385e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00262e+03    1.56175e+05    6.10845e+05   -3.51512e+04   -4.51671e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50274e+04   -3.70014e+06    7.21181e+05   -2.97896e+06   -2.60480e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09180e+02   -2.05714e+02   -6.36964e+01    4.64053e-06


DD  step 2199999  vol min/aver 0.635  load imb.: force  6.6%  pme mesh/force 0.670
           Step           Time
        2200000     4400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31586e+03    2.66278e+04    1.81646e+04    1.56759e+03   -4.01602e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22074e+03    1.56561e+05    6.11339e+05   -3.51237e+04   -4.51756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47636e+04   -3.70014e+06    7.24009e+05   -2.97613e+06   -2.60391e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10392e+02   -2.05393e+02   -1.58056e+01    4.63777e-06


DD  step 2204999  vol min/aver 0.632  load imb.: force  3.1%  pme mesh/force 0.604
           Step           Time
        2205000     4410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64827e+03    2.67753e+04    1.80264e+04    1.53889e+03   -4.01077e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05747e+03    1.56350e+05    6.15582e+05   -3.51948e+04   -4.52219e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47418e+04   -3.70067e+06    7.22685e+05   -2.97799e+06   -2.60307e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09825e+02   -2.06224e+02    7.56510e+01    4.55921e-06


DD  step 2209999  vol min/aver 0.629  load imb.: force  4.6%  pme mesh/force 0.619
           Step           Time
        2210000     4420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77305e+03    2.67464e+04    1.79907e+04    1.57884e+03   -4.03917e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10729e+03    1.56351e+05    6.09999e+05   -3.50579e+04   -4.51193e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47182e+04   -3.69576e+06    7.25222e+05   -2.97054e+06   -2.60224e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10913e+02   -2.04625e+02   -6.50835e+01    4.69249e-06


DD  step 2214999  vol min/aver 0.663  load imb.: force  4.0%  pme mesh/force 0.626
           Step           Time
        2215000     4430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51819e+03    2.64708e+04    1.82414e+04    1.55953e+03   -4.05640e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21379e+03    1.56913e+05    6.09152e+05   -3.51571e+04   -4.51464e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49598e+04   -3.69882e+06    7.25573e+05   -2.97325e+06   -2.60142e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11063e+02   -2.05783e+02   -4.01292e+01    4.44339e-06


DD  step 2219999  vol min/aver 0.621  load imb.: force  4.0%  pme mesh/force 0.609
           Step           Time
        2220000     4440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47680e+03    2.62855e+04    1.80870e+04    1.54143e+03   -3.87542e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17050e+03    1.56391e+05    6.13492e+05   -3.52207e+04   -4.52074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47543e+04   -3.70164e+06    7.23096e+05   -2.97854e+06   -2.60056e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10001e+02   -2.06528e+02    5.45831e+01    4.71125e-06


DD  step 2224999  vol min/aver 0.629  load imb.: force  4.3%  pme mesh/force 0.629
           Step           Time
        2225000     4450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55821e+03    2.65035e+04    1.79638e+04    1.64088e+03   -4.06143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17857e+03    1.56010e+05    6.17388e+05   -3.51812e+04   -4.52369e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49004e+04   -3.70079e+06    7.23235e+05   -2.97755e+06   -2.59972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10060e+02   -2.06066e+02    8.34994e+01    4.63657e-06


DD  step 2229999  vol min/aver 0.661  load imb.: force  4.3%  pme mesh/force 0.627
           Step           Time
        2230000     4460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70499e+03    2.61488e+04    1.81702e+04    1.65833e+03   -4.03832e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05820e+03    1.55730e+05    6.10580e+05   -3.51302e+04   -4.51542e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49013e+04   -3.69963e+06    7.20965e+05   -2.97867e+06   -2.59886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09087e+02   -2.05469e+02   -6.88780e+01    4.45151e-06


DD  step 2234999  vol min/aver 0.630  load imb.: force  4.4%  pme mesh/force 0.627
           Step           Time
        2235000     4470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36384e+03    2.63332e+04    1.82017e+04    1.65438e+03   -4.05260e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06894e+03    1.56596e+05    6.13954e+05   -3.51976e+04   -4.52122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48484e+04   -3.70145e+06    7.22265e+05   -2.97918e+06   -2.59803e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09645e+02   -2.06257e+02    4.62412e+01    4.57588e-06


DD  step 2239999  vol min/aver 0.622  load imb.: force  4.4%  pme mesh/force 0.627
           Step           Time
        2240000     4480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54283e+03    2.62611e+04    1.80062e+04    1.60908e+03   -3.94260e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17380e+03    1.56112e+05    6.13635e+05   -3.51731e+04   -4.51836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48211e+04   -3.69931e+06    7.20106e+05   -2.97921e+06   -2.59713e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08719e+02   -2.05970e+02    2.41323e+01    4.56307e-06


DD  step 2244999  vol min/aver 0.625  load imb.: force  4.3%  pme mesh/force 0.609
           Step           Time
        2245000     4490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27938e+03    2.66238e+04    1.83649e+04    1.60491e+03   -4.05521e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17846e+03    1.56432e+05    6.11521e+05   -3.51647e+04   -4.51843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49908e+04   -3.70065e+06    7.23612e+05   -2.97704e+06   -2.59630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10222e+02   -2.05872e+02    7.51491e+00    4.60898e-06


DD  step 2249999  vol min/aver 0.646  load imb.: force  6.9%  pme mesh/force 0.647
           Step           Time
        2250000     4500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71515e+03    2.65486e+04    1.80172e+04    1.49782e+03   -4.04239e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96140e+03    1.56448e+05    6.12450e+05   -3.51789e+04   -4.51958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50560e+04   -3.70111e+06    7.24406e+05   -2.97670e+06   -2.59548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10563e+02   -2.06038e+02   -2.46507e+01    4.63788e-06


DD  step 2254999  vol min/aver 0.643  load imb.: force  3.8%  pme mesh/force 0.629
           Step           Time
        2255000     4510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70487e+03    2.63735e+04    1.80495e+04    1.59425e+03   -4.07820e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12055e+03    1.55898e+05    6.11268e+05   -3.51788e+04   -4.51752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47642e+04   -3.70100e+06    7.24256e+05   -2.97674e+06   -2.59459e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10498e+02   -2.06037e+02   -4.83843e+01    4.59772e-06


DD  step 2259999  vol min/aver 0.636  load imb.: force  3.7%  pme mesh/force 0.625
           Step           Time
        2260000     4520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16144e+03    2.66101e+04    1.80749e+04    1.61322e+03   -4.01667e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19567e+03    1.56173e+05    6.12332e+05   -3.51711e+04   -4.51720e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50300e+04   -3.69920e+06    7.23734e+05   -2.97546e+06   -2.59380e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10274e+02   -2.05947e+02   -1.08552e+01    4.63967e-06


DD  step 2264999  vol min/aver 0.632  load imb.: force  4.2%  pme mesh/force 0.613
           Step           Time
        2265000     4530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61715e+03    2.68095e+04    1.80298e+04    1.53225e+03   -4.19082e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10265e+03    1.56296e+05    6.13404e+05   -3.51939e+04   -4.51843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51000e+04   -3.69892e+06    7.25343e+05   -2.97358e+06   -2.59287e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10964e+02   -2.06214e+02    4.31764e+01    4.67976e-06


DD  step 2269999  vol min/aver 0.634  load imb.: force  4.3%  pme mesh/force 0.637
           Step           Time
        2270000     4540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57617e+03    2.63039e+04    1.80810e+04    1.59165e+03   -4.14040e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18255e+03    1.55629e+05    6.13328e+05   -3.51762e+04   -4.52027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48111e+04   -3.70208e+06    7.23218e+05   -2.97887e+06   -2.59208e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10053e+02   -2.06007e+02   -1.40492e+01    4.56539e-06


DD  step 2274999  vol min/aver 0.626  load imb.: force  4.0%  pme mesh/force 0.605
           Step           Time
        2275000     4550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43132e+03    2.70151e+04    1.82022e+04    1.73744e+03   -4.08178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15821e+03    1.55876e+05    6.16114e+05   -3.51540e+04   -4.52305e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51429e+04   -3.70061e+06    7.24229e+05   -2.97638e+06   -2.59118e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10487e+02   -2.05747e+02    6.04654e+01    4.70588e-06


DD  step 2279999  vol min/aver 0.600  load imb.: force  3.8%  pme mesh/force 0.607
           Step           Time
        2280000     4560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44282e+03    2.64626e+04    1.82752e+04    1.53787e+03   -4.12405e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21404e+03    1.56355e+05    6.12548e+05   -3.51437e+04   -4.51573e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48937e+04   -3.69727e+06    7.22586e+05   -2.97468e+06   -2.59033e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09782e+02   -2.05627e+02    2.72552e+01    4.54279e-06


DD  step 2284999  vol min/aver 0.587  load imb.: force  5.4%  pme mesh/force 0.651
           Step           Time
        2285000     4570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44904e+03    2.66775e+04    1.81197e+04    1.54705e+03   -4.05854e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04522e+03    1.55730e+05    6.16305e+05   -3.52012e+04   -4.52180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49370e+04   -3.70025e+06    7.22325e+05   -2.97792e+06   -2.58948e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09671e+02   -2.06299e+02    9.89583e+01    4.53268e-06


DD  step 2289999  vol min/aver 0.629  load imb.: force  3.1%  pme mesh/force 0.617
           Step           Time
        2290000     4580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68226e+03    2.66013e+04    1.81478e+04    1.55858e+03   -4.07249e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27013e+03    1.56277e+05    6.09706e+05   -3.51139e+04   -4.51580e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50805e+04   -3.69966e+06    7.24842e+05   -2.97482e+06   -2.58865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10750e+02   -2.05278e+02   -6.99635e+01    4.67309e-06


DD  step 2294999  vol min/aver 0.594  load imb.: force  5.3%  pme mesh/force 0.636
           Step           Time
        2295000     4590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24157e+03    2.69080e+04    1.80143e+04    1.64171e+03   -4.11117e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16560e+03    1.56131e+05    6.13596e+05   -3.51695e+04   -4.51679e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47148e+04   -3.69766e+06    7.23344e+05   -2.97431e+06   -2.58781e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10107e+02   -2.05929e+02    6.70644e+01    4.61248e-06


DD  step 2299999  vol min/aver 0.604  load imb.: force  3.7%  pme mesh/force 0.624
           Step           Time
        2300000     4600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47762e+03    2.67155e+04    1.80238e+04    1.66882e+03   -4.07489e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09288e+03    1.56155e+05    6.12126e+05   -3.51854e+04   -4.52019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48260e+04   -3.70236e+06    7.23872e+05   -2.97849e+06   -2.58692e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10334e+02   -2.06115e+02    4.43669e+00    4.67947e-06


DD  step 2304999  vol min/aver 0.621  load imb.: force  4.6%  pme mesh/force 0.627
           Step           Time
        2305000     4610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46711e+03    2.67393e+04    1.82776e+04    1.57482e+03   -4.24902e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11853e+03    1.56271e+05    6.10735e+05   -3.51930e+04   -4.51389e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47867e+04   -3.69737e+06    7.25243e+05   -2.97212e+06   -2.58609e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10921e+02   -2.06204e+02   -2.39821e+01    4.67395e-06


DD  step 2309999  vol min/aver 0.639  load imb.: force  4.3%  pme mesh/force 0.625
           Step           Time
        2310000     4620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42248e+03    2.66500e+04    1.81978e+04    1.57150e+03   -4.05994e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07135e+03    1.55591e+05    6.15632e+05   -3.52243e+04   -4.52292e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49744e+04   -3.70210e+06    7.23852e+05   -2.97825e+06   -2.58522e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10325e+02   -2.06570e+02    5.65952e+01    4.72025e-06


DD  step 2314999  vol min/aver 0.585  load imb.: force  2.7%  pme mesh/force 0.620
           Step           Time
        2315000     4630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57480e+03    2.66799e+04    1.81677e+04    1.57818e+03   -4.08372e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10317e+03    1.55979e+05    6.08135e+05   -3.51652e+04   -4.50986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50296e+04   -3.69586e+06    7.24478e+05   -2.97138e+06   -2.58441e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10594e+02   -2.05878e+02   -9.27036e+01    4.49644e-06


DD  step 2319999  vol min/aver 0.620  load imb.: force  3.8%  pme mesh/force 0.621
           Step           Time
        2320000     4640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60626e+03    2.65398e+04    1.80659e+04    1.61114e+03   -4.06038e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19921e+03    1.56181e+05    6.13956e+05   -3.51520e+04   -4.51865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50465e+04   -3.69866e+06    7.25032e+05   -2.97363e+06   -2.58349e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10831e+02   -2.05724e+02    2.67079e+01    4.56214e-06


DD  step 2324999  vol min/aver 0.634  load imb.: force  6.9%  pme mesh/force 0.640
           Step           Time
        2325000     4650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41677e+03    2.60073e+04    1.80330e+04    1.56013e+03   -4.02731e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15304e+03    1.56469e+05    6.14339e+05   -3.52066e+04   -4.52404e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45902e+04   -3.70471e+06    7.21488e+05   -2.98322e+06   -2.58274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09312e+02   -2.06362e+02    1.16785e+01    4.55306e-06


DD  step 2329999  vol min/aver 0.602  load imb.: force  3.8%  pme mesh/force 0.613
           Step           Time
        2330000     4660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30632e+03    2.66271e+04    1.82096e+04    1.61998e+03   -4.07709e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16166e+03    1.55799e+05    6.12198e+05   -3.51026e+04   -4.51447e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48501e+04   -3.69688e+06    7.21977e+05   -2.97490e+06   -2.58183e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09521e+02   -2.05147e+02   -8.87650e-01    4.76328e-06


DD  step 2334999  vol min/aver 0.603  load imb.: force  4.5%  pme mesh/force 0.610
           Step           Time
        2335000     4670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60626e+03    2.64098e+04    1.83327e+04    1.60395e+03   -4.07256e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96845e+03    1.56246e+05    6.11157e+05   -3.51691e+04   -4.51611e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49330e+04   -3.69909e+06    7.21604e+05   -2.97749e+06   -2.58091e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09361e+02   -2.05923e+02   -5.40579e+01    4.56663e-06


DD  step 2339999  vol min/aver 0.634  load imb.: force  3.8%  pme mesh/force 0.610
           Step           Time
        2340000     4680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71071e+03    2.65690e+04    1.81433e+04    1.65155e+03   -4.01017e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16589e+03    1.56377e+05    6.10817e+05   -3.51759e+04   -4.51501e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49780e+04   -3.69778e+06    7.21846e+05   -2.97594e+06   -2.58010e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09465e+02   -2.06003e+02   -3.27933e+01    4.53125e-06


DD  step 2344999  vol min/aver 0.634  load imb.: force  4.0%  pme mesh/force 0.620
           Step           Time
        2345000     4690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52216e+03    2.68101e+04    1.81125e+04    1.61101e+03   -4.08308e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11482e+03    1.55904e+05    6.12181e+05   -3.51868e+04   -4.51815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47643e+04   -3.70040e+06    7.25286e+05   -2.97511e+06   -2.57926e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10940e+02   -2.06131e+02    2.93036e+01    4.52785e-06


DD  step 2349999  vol min/aver 0.610  load imb.: force  3.8%  pme mesh/force 0.617
           Step           Time
        2350000     4700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56843e+03    2.64934e+04    1.80908e+04    1.68770e+03   -3.99993e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04709e+03    1.56447e+05    6.11148e+05   -3.51955e+04   -4.51921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47362e+04   -3.70219e+06    7.23059e+05   -2.97913e+06   -2.57839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09985e+02   -2.06233e+02   -7.38857e+01    4.61100e-06


DD  step 2354999  vol min/aver 0.650  load imb.: force  4.4%  pme mesh/force 0.649
           Step           Time
        2355000     4710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58928e+03    2.64237e+04    1.79473e+04    1.52863e+03   -4.16415e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09530e+03    1.56599e+05    6.12555e+05   -3.51760e+04   -4.51977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48974e+04   -3.70148e+06    7.22884e+05   -2.97859e+06   -2.57761e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09910e+02   -2.06005e+02   -3.62259e+00    4.63646e-06


DD  step 2359999  vol min/aver 0.637  load imb.: force  3.5%  pme mesh/force 0.605
           Step           Time
        2360000     4720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70295e+03    2.64270e+04    1.82825e+04    1.72748e+03   -4.08658e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00567e+03    1.56196e+05    6.12074e+05   -3.51624e+04   -4.51574e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49688e+04   -3.69760e+06    7.22996e+05   -2.97460e+06   -2.57671e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09958e+02   -2.05846e+02   -7.62523e+00    4.51238e-06


DD  step 2364999  vol min/aver 0.618  load imb.: force  4.0%  pme mesh/force 0.614
           Step           Time
        2365000     4730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57471e+03    2.68162e+04    1.79951e+04    1.60432e+03   -3.97936e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08843e+03    1.56231e+05    6.12449e+05   -3.51989e+04   -4.51763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49739e+04   -3.69908e+06    7.24234e+05   -2.97484e+06   -2.57585e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10489e+02   -2.06273e+02    9.62930e+00    4.62138e-06


DD  step 2369999  vol min/aver 0.633  load imb.: force  4.3%  pme mesh/force 0.633
           Step           Time
        2370000     4740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59232e+03    2.65952e+04    1.79804e+04    1.66070e+03   -4.02749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03233e+03    1.55810e+05    6.13850e+05   -3.51605e+04   -4.52162e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47128e+04   -3.70258e+06    7.21425e+05   -2.98115e+06   -2.57504e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09285e+02   -2.05823e+02   -2.91352e+01    4.66357e-06


DD  step 2374999  vol min/aver 0.602  load imb.: force  4.4%  pme mesh/force 0.621
           Step           Time
        2375000     4750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60845e+03    2.68033e+04    1.80011e+04    1.63131e+03   -3.99674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15460e+03    1.55744e+05    6.10325e+05   -3.51724e+04   -4.51054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51241e+04   -3.69432e+06    7.23972e+05   -2.97035e+06   -2.57420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10377e+02   -2.05962e+02    3.04205e+01    4.63422e-06


DD  step 2379999  vol min/aver 0.633  load imb.: force  4.1%  pme mesh/force 0.621
           Step           Time
        2380000     4760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50170e+03    2.65873e+04    1.79759e+04    1.52213e+03   -3.99839e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12211e+03    1.55724e+05    6.15721e+05   -3.51379e+04   -4.51724e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48401e+04   -3.69638e+06    7.22979e+05   -2.97340e+06   -2.57331e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09951e+02   -2.05559e+02    7.04078e+01    4.64561e-06


DD  step 2384999  vol min/aver 0.585  load imb.: force  3.3%  pme mesh/force 0.613
           Step           Time
        2385000     4770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51157e+03    2.66079e+04    1.81811e+04    1.61590e+03   -4.18041e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17463e+03    1.56137e+05    6.14593e+05   -3.51557e+04   -4.51923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47405e+04   -3.69900e+06    7.24417e+05   -2.97458e+06   -2.57246e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10568e+02   -2.05767e+02    4.29421e+01    4.60956e-06

Writing checkpoint, step 2387300 at Tue Jan 31 11:10:39 2023



DD  step 2389999  vol min/aver 0.644  load imb.: force  4.3%  pme mesh/force 0.618
           Step           Time
        2390000     4780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71142e+03    2.62181e+04    1.78844e+04    1.63564e+03   -3.89031e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11790e+03    1.55796e+05    6.14318e+05   -3.51494e+04   -4.51726e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49822e+04   -3.69763e+06    7.23483e+05   -2.97415e+06   -2.57156e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10167e+02   -2.05694e+02    4.49469e+01    4.52707e-06


DD  step 2394999  vol min/aver 0.641  load imb.: force  3.5%  pme mesh/force 0.625
           Step           Time
        2395000     4790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56330e+03    2.67580e+04    1.79762e+04    1.59437e+03   -4.17597e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15940e+03    1.55763e+05    6.12486e+05   -3.51134e+04   -4.51400e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48688e+04   -3.69613e+06    7.24966e+05   -2.97116e+06   -2.57073e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10803e+02   -2.05272e+02    1.70707e+01    4.66249e-06


DD  step 2399999  vol min/aver 0.616  load imb.: force  3.5%  pme mesh/force 0.615
           Step           Time
        2400000     4800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50780e+03    2.67661e+04    1.79570e+04    1.59694e+03   -4.05591e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15716e+03    1.55771e+05    6.17323e+05   -3.52190e+04   -4.52531e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48812e+04   -3.70262e+06    7.23115e+05   -2.97951e+06   -2.56984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10009e+02   -2.06508e+02    7.83747e+01    4.47378e-06


DD  step 2404999  vol min/aver 0.617  load imb.: force  3.8%  pme mesh/force 0.611
           Step           Time
        2405000     4810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66196e+03    2.66553e+04    1.80570e+04    1.64414e+03   -4.05864e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06558e+03    1.56088e+05    6.11886e+05   -3.51694e+04   -4.51506e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48863e+04   -3.69734e+06    7.22329e+05   -2.97501e+06   -2.56903e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09672e+02   -2.05927e+02   -1.36891e+00    4.55659e-06


DD  step 2409999  vol min/aver 0.638  load imb.: force  4.1%  pme mesh/force 0.622
           Step           Time
        2410000     4820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59540e+03    2.63027e+04    1.78998e+04    1.59437e+03   -4.11481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13215e+03    1.55773e+05    6.11506e+05   -3.52116e+04   -4.51973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51431e+04   -3.70311e+06    7.21671e+05   -2.98144e+06   -2.56816e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09390e+02   -2.06421e+02   -5.60471e+01    4.57525e-06


DD  step 2414999  vol min/aver 0.632  load imb.: force  3.8%  pme mesh/force 0.608
           Step           Time
        2415000     4830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57909e+03    2.64861e+04    1.81163e+04    1.61138e+03   -4.13198e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98247e+03    1.56084e+05    6.13123e+05   -3.51686e+04   -4.51786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50336e+04   -3.69914e+06    7.21555e+05   -2.97759e+06   -2.56738e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09341e+02   -2.05918e+02   -1.22948e+01    4.68559e-06


DD  step 2419999  vol min/aver 0.641  load imb.: force  4.4%  pme mesh/force 0.627
           Step           Time
        2420000     4840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74245e+03    2.68177e+04    1.79945e+04    1.68641e+03   -3.98053e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07263e+03    1.56246e+05    6.12712e+05   -3.51853e+04   -4.51876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48922e+04   -3.69976e+06    7.25272e+05   -2.97449e+06   -2.56652e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10934e+02   -2.06113e+02   -2.31936e+01    4.62570e-06


DD  step 2424999  vol min/aver 0.647  load imb.: force  3.8%  pme mesh/force 0.619
           Step           Time
        2425000     4850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74493e+03    2.64348e+04    1.80532e+04    1.64694e+03   -4.03060e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01722e+03    1.55956e+05    6.12320e+05   -3.52234e+04   -4.51384e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48374e+04   -3.69608e+06    7.21790e+05   -2.97429e+06   -2.56562e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09441e+02   -2.06560e+02    2.30610e+01    4.61337e-06


DD  step 2429999  vol min/aver 0.652  load imb.: force  3.9%  pme mesh/force 0.619
           Step           Time
        2430000     4860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68216e+03    2.65579e+04    1.85219e+04    1.68713e+03   -4.14391e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02137e+03    1.55924e+05    6.13479e+05   -3.51748e+04   -4.51950e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48202e+04   -3.70013e+06    7.24716e+05   -2.97541e+06   -2.56482e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10696e+02   -2.05991e+02   -7.18002e-01    4.65280e-06


DD  step 2434999  vol min/aver 0.641  load imb.: force  3.7%  pme mesh/force 0.640
           Step           Time
        2435000     4870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69705e+03    2.64776e+04    1.81440e+04    1.61667e+03   -4.21030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04744e+03    1.55863e+05    6.09900e+05   -3.50668e+04   -4.51414e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51128e+04   -3.69856e+06    7.22384e+05   -2.97618e+06   -2.56394e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09696e+02   -2.04730e+02   -7.20917e+01    4.58997e-06


DD  step 2439999  vol min/aver 0.631  load imb.: force  4.5%  pme mesh/force 0.613
           Step           Time
        2440000     4880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62790e+03    2.67674e+04    1.81144e+04    1.57594e+03   -4.17042e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06128e+03    1.55686e+05    6.14944e+05   -3.51924e+04   -4.52155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50115e+04   -3.70113e+06    7.24848e+05   -2.97628e+06   -2.56306e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10752e+02   -2.06196e+02    3.57305e+01    4.65425e-06


DD  step 2444999  vol min/aver 0.668  load imb.: force  4.4%  pme mesh/force 0.651
           Step           Time
        2445000     4890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45200e+03    2.66177e+04    1.80432e+04    1.55882e+03   -4.18904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26659e+03    1.56164e+05    6.13430e+05   -3.51323e+04   -4.52352e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49040e+04   -3.70440e+06    7.21719e+05   -2.98268e+06   -2.56220e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09411e+02   -2.05494e+02   -4.76715e-01    4.60847e-06


DD  step 2449999  vol min/aver 0.637  load imb.: force  3.8%  pme mesh/force 0.599
           Step           Time
        2450000     4900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66685e+03    2.67662e+04    1.82036e+04    1.66693e+03   -4.16150e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10056e+03    1.56475e+05    6.09538e+05   -3.51597e+04   -4.51413e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50918e+04   -3.69794e+06    7.23505e+05   -2.97443e+06   -2.56134e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10176e+02   -2.05814e+02   -3.41517e+01    4.64558e-06


DD  step 2454999  vol min/aver 0.663  load imb.: force  5.9%  pme mesh/force 0.660
           Step           Time
        2455000     4910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66427e+03    2.70768e+04    1.80613e+04    1.64626e+03   -4.16610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08969e+03    1.55847e+05    6.13006e+05   -3.51490e+04   -4.51438e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49368e+04   -3.69536e+06    7.23015e+05   -2.97235e+06   -2.56050e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09966e+02   -2.05689e+02   -1.10593e+01    4.59917e-06


DD  step 2459999  vol min/aver 0.636  load imb.: force  3.9%  pme mesh/force 0.621
           Step           Time
        2460000     4920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42729e+03    2.69564e+04    1.80694e+04    1.62400e+03   -4.19479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00850e+03    1.55982e+05    6.13700e+05   -3.51804e+04   -4.51797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48123e+04   -3.69876e+06    7.22592e+05   -2.97617e+06   -2.55965e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09785e+02   -2.06056e+02    3.08322e+01    4.66662e-06


DD  step 2464999  vol min/aver 0.623  load imb.: force  3.8%  pme mesh/force 0.612
           Step           Time
        2465000     4930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73637e+03    2.64634e+04    1.81898e+04    1.61895e+03   -4.20252e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08650e+03    1.55890e+05    6.13710e+05   -3.51271e+04   -4.52061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47719e+04   -3.70148e+06    7.22456e+05   -2.97902e+06   -2.55878e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09727e+02   -2.05433e+02   -3.26480e+01    4.50923e-06


DD  step 2469999  vol min/aver 0.642  load imb.: force  4.3%  pme mesh/force 0.629
           Step           Time
        2470000     4940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34061e+03    2.62448e+04    1.80717e+04    1.64991e+03   -4.05017e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23735e+03    1.56307e+05    6.12049e+05   -3.51404e+04   -4.51656e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48987e+04   -3.69895e+06    7.21748e+05   -2.97720e+06   -2.55795e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09423e+02   -2.05589e+02   -2.14444e+00    4.61999e-06


DD  step 2474999  vol min/aver 0.620  load imb.: force  3.8%  pme mesh/force 0.600
           Step           Time
        2475000     4950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.79051e+03    2.69542e+04    1.82269e+04    1.66925e+03   -4.01039e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98877e+03    1.56342e+05    6.13644e+05   -3.52071e+04   -4.51693e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47861e+04   -3.69675e+06    7.22280e+05   -2.97447e+06   -2.55702e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09651e+02   -2.06368e+02    1.95653e+01    4.58935e-06


DD  step 2479999  vol min/aver 0.597  load imb.: force  3.8%  pme mesh/force 0.610
           Step           Time
        2480000     4960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.89886e+03    2.60574e+04    1.80985e+04    1.61342e+03   -4.04972e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24719e+03    1.56171e+05    6.12617e+05   -3.51707e+04   -4.52021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49988e+04   -3.70173e+06    7.22597e+05   -2.97913e+06   -2.55622e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09787e+02   -2.05943e+02   -2.39824e+01    4.41623e-06


DD  step 2484999  vol min/aver 0.629  load imb.: force  3.6%  pme mesh/force 0.616
           Step           Time
        2485000     4970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54242e+03    2.65027e+04    1.82492e+04    1.76034e+03   -4.24041e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09358e+03    1.56167e+05    6.12648e+05   -3.52134e+04   -4.51925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50296e+04   -3.70072e+06    7.22637e+05   -2.97808e+06   -2.55537e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09804e+02   -2.06442e+02    6.29680e+00    4.58341e-06


DD  step 2489999  vol min/aver 0.586  load imb.: force  4.5%  pme mesh/force 0.623
           Step           Time
        2490000     4980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59549e+03    2.65123e+04    1.79953e+04    1.67493e+03   -3.98926e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09273e+03    1.56472e+05    6.14740e+05   -3.52242e+04   -4.51843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49196e+04   -3.69764e+06    7.21821e+05   -2.97582e+06   -2.55447e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09455e+02   -2.06569e+02    1.01175e+02    4.67011e-06


DD  step 2494999  vol min/aver 0.614  load imb.: force  4.8%  pme mesh/force 0.627
           Step           Time
        2495000     4990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.79231e+03    2.62332e+04    1.80385e+04    1.67451e+03   -4.23999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13777e+03    1.56352e+05    6.15064e+05   -3.51726e+04   -4.52091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48987e+04   -3.70013e+06    7.21785e+05   -2.97834e+06   -2.55366e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09439e+02   -2.05965e+02    5.48461e+01    4.54900e-06


DD  step 2499999  vol min/aver 0.633  load imb.: force  3.8%  pme mesh/force 0.608
           Step           Time
        2500000     5000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53006e+03    2.65717e+04    1.81331e+04    1.63622e+03   -4.22819e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11756e+03    1.56210e+05    6.12182e+05   -3.51332e+04   -4.51815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47378e+04   -3.70039e+06    7.21001e+05   -2.97939e+06   -2.55282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09103e+02   -2.05504e+02   -2.06521e+01    4.49630e-06


DD  step 2504999  vol min/aver 0.589  load imb.: force  4.5%  pme mesh/force 0.628
           Step           Time
        2505000     5010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51016e+03    2.66394e+04    1.80374e+04    1.60351e+03   -4.07173e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15176e+03    1.56236e+05    6.14387e+05   -3.51698e+04   -4.52088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47905e+04   -3.70076e+06    7.23946e+05   -2.97682e+06   -2.55198e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10365e+02   -2.05932e+02    4.81381e+01    4.52993e-06


DD  step 2509999  vol min/aver 0.630  load imb.: force  4.5%  pme mesh/force 0.619
           Step           Time
        2510000     5020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50961e+03    2.67939e+04    1.80509e+04    1.53823e+03   -4.21587e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04725e+03    1.56711e+05    6.12044e+05   -3.51343e+04   -4.51829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51073e+04   -3.69984e+06    7.21458e+05   -2.97838e+06   -2.55114e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09299e+02   -2.05517e+02   -3.11724e+01    4.61723e-06


DD  step 2514999  vol min/aver 0.627  load imb.: force  4.7%  pme mesh/force 0.624
           Step           Time
        2515000     5030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48125e+03    2.65062e+04    1.80248e+04    1.70357e+03   -4.20049e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18381e+03    1.56795e+05    6.13968e+05   -3.51200e+04   -4.51879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49718e+04   -3.69848e+06    7.22334e+05   -2.97614e+06   -2.55025e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09674e+02   -2.05350e+02    6.52234e+00    4.66487e-06


DD  step 2519999  vol min/aver 0.589  load imb.: force  3.9%  pme mesh/force 0.606
           Step           Time
        2520000     5040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77661e+03    2.65574e+04    1.79911e+04    1.54074e+03   -4.07556e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16806e+03    1.56830e+05    6.08732e+05   -3.51098e+04   -4.51156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48511e+04   -3.69630e+06    7.23968e+05   -2.97233e+06   -2.54943e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10375e+02   -2.05230e+02   -6.10346e+01    4.56683e-06


DD  step 2524999  vol min/aver 0.622  load imb.: force  6.7%  pme mesh/force 0.655
           Step           Time
        2525000     5050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51849e+03    2.66634e+04    1.82916e+04    1.80622e+03   -4.18315e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01680e+03    1.56422e+05    6.09812e+05   -3.52079e+04   -4.51462e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46663e+04   -3.69881e+06    7.22774e+05   -2.97604e+06   -2.54856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09863e+02   -2.06378e+02   -6.25588e+01    4.70168e-06


DD  step 2529999  vol min/aver 0.632  load imb.: force  4.3%  pme mesh/force 0.615
           Step           Time
        2530000     5060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.98649e+03    2.68466e+04    1.78303e+04    1.61602e+03   -4.09072e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93707e+03    1.56207e+05    6.17933e+05   -3.52253e+04   -4.52680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49176e+04   -3.70284e+06    7.24414e+05   -2.97843e+06   -2.54767e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10566e+02   -2.06582e+02    8.09953e+01    4.51628e-06


DD  step 2534999  vol min/aver 0.615  load imb.: force  4.4%  pme mesh/force 0.604
           Step           Time
        2535000     5070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58732e+03    2.70918e+04    1.79713e+04    1.55340e+03   -4.16599e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13596e+03    1.56522e+05    6.14721e+05   -3.51756e+04   -4.52053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50085e+04   -3.69928e+06    7.25558e+05   -2.97372e+06   -2.54688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11056e+02   -2.06000e+02    4.68646e+01    4.54978e-06


DD  step 2539999  vol min/aver 0.601  load imb.: force  4.6%  pme mesh/force 0.619
           Step           Time
        2540000     5080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65544e+03    2.66584e+04    1.80779e+04    1.64096e+03   -4.04993e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12088e+03    1.56125e+05    6.15097e+05   -3.52324e+04   -4.51805e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47541e+04   -3.69720e+06    7.20955e+05   -2.97624e+06   -2.54600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09083e+02   -2.06665e+02    1.20835e+02    4.49825e-06


DD  step 2544999  vol min/aver 0.623  load imb.: force  4.1%  pme mesh/force 0.615
           Step           Time
        2545000     5090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45950e+03    2.66715e+04    1.82726e+04    1.67802e+03   -4.07553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23321e+03    1.56397e+05    6.13305e+05   -3.51322e+04   -4.51832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50249e+04   -3.69849e+06    7.22252e+05   -2.97624e+06   -2.54514e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09639e+02   -2.05493e+02    2.94480e+01    4.55086e-06


DD  step 2549999  vol min/aver 0.602  load imb.: force  4.3%  pme mesh/force 0.615
           Step           Time
        2550000     5100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48791e+03    2.66142e+04    1.81057e+04    1.52944e+03   -4.14961e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14601e+03    1.56793e+05    6.14121e+05   -3.51626e+04   -4.52150e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49730e+04   -3.70104e+06    7.23132e+05   -2.97791e+06   -2.54431e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10017e+02   -2.05847e+02    4.59565e+01    4.58762e-06


DD  step 2554999  vol min/aver 0.648  load imb.: force  5.8%  pme mesh/force 0.646
           Step           Time
        2555000     5110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57256e+03    2.67517e+04    1.79807e+04    1.62066e+03   -4.10615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16692e+03    1.56391e+05    6.07092e+05   -3.51647e+04   -4.51218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48616e+04   -3.69901e+06    7.24175e+05   -2.97483e+06   -2.54343e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10464e+02   -2.05872e+02   -8.32949e+01    4.55831e-06


DD  step 2559999  vol min/aver 0.664  load imb.: force  4.2%  pme mesh/force 0.621
           Step           Time
        2560000     5120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44060e+03    2.66335e+04    1.81260e+04    1.55023e+03   -3.99187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19043e+03    1.56361e+05    6.11692e+05   -3.51840e+04   -4.51348e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51712e+04   -3.69549e+06    7.21722e+05   -2.97376e+06   -2.54263e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09412e+02   -2.06099e+02    3.83415e+01    4.56001e-06


DD  step 2564999  vol min/aver 0.638  load imb.: force  3.7%  pme mesh/force 0.620
           Step           Time
        2565000     5130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62362e+03    2.65015e+04    1.82238e+04    1.62166e+03   -4.13569e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19722e+03    1.56747e+05    6.10114e+05   -3.51204e+04   -4.51273e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49315e+04   -3.69603e+06    7.22940e+05   -2.97309e+06   -2.54177e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09934e+02   -2.05355e+02   -5.73002e+01    4.63915e-06


DD  step 2569999  vol min/aver 0.634  load imb.: force  4.4%  pme mesh/force 0.624
           Step           Time
        2570000     5140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53881e+03    2.63557e+04    1.82215e+04    1.68727e+03   -4.12898e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17767e+03    1.56316e+05    6.10650e+05   -3.52129e+04   -4.51755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49850e+04   -3.70096e+06    7.20892e+05   -2.98007e+06   -2.54088e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09056e+02   -2.06437e+02   -3.66325e+01    4.53887e-06


DD  step 2574999  vol min/aver 0.611  load imb.: force  5.3%  pme mesh/force 0.661
           Step           Time
        2575000     5150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43892e+03    2.70204e+04    1.82663e+04    1.64400e+03   -4.13802e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12438e+03    1.56613e+05    6.07316e+05   -3.50960e+04   -4.51183e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47480e+04   -3.69790e+06    7.23173e+05   -2.97472e+06   -2.54002e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10034e+02   -2.05069e+02   -9.50941e+01    4.52680e-06


DD  step 2579999  vol min/aver 0.630  load imb.: force  4.3%  pme mesh/force 0.615
           Step           Time
        2580000     5160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25868e+03    2.67792e+04    1.83577e+04    1.59091e+03   -4.13565e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04335e+03    1.56517e+05    6.14989e+05   -3.51910e+04   -4.51770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48590e+04   -3.69663e+06    7.19428e+05   -2.97720e+06   -2.53924e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08428e+02   -2.06180e+02    6.50237e+01    4.58852e-06


DD  step 2584999  vol min/aver 0.644  load imb.: force  4.3%  pme mesh/force 0.625
           Step           Time
        2585000     5170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53551e+03    2.63250e+04    1.83018e+04    1.67150e+03   -4.01925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07594e+03    1.55956e+05    6.17147e+05   -3.51952e+04   -4.52086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48536e+04   -3.69821e+06    7.23626e+05   -2.97459e+06   -2.53833e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10228e+02   -2.06229e+02    9.60556e+01    4.56113e-06


DD  step 2589999  vol min/aver 0.638  load imb.: force  4.0%  pme mesh/force 0.634
           Step           Time
        2590000     5180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52195e+03    2.69337e+04    1.80285e+04    1.58754e+03   -4.10140e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06559e+03    1.56426e+05    6.10457e+05   -3.51439e+04   -4.51376e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50409e+04   -3.69695e+06    7.22050e+05   -2.97490e+06   -2.53746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09552e+02   -2.05630e+02   -7.46783e+01    4.48910e-06


DD  step 2594999  vol min/aver 0.628  load imb.: force  4.2%  pme mesh/force 0.624
           Step           Time
        2595000     5190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.87451e+03    2.65755e+04    1.83772e+04    1.62252e+03   -4.13364e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21443e+03    1.56397e+05    6.11287e+05   -3.51669e+04   -4.51429e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48510e+04   -3.69639e+06    7.24744e+05   -2.97165e+06   -2.53665e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10707e+02   -2.05898e+02   -1.36849e+01    4.59855e-06


DD  step 2599999  vol min/aver 0.647  load imb.: force  4.2%  pme mesh/force 0.613
           Step           Time
        2600000     5200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55815e+03    2.63119e+04    1.81207e+04    1.55056e+03   -3.98809e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06449e+03    1.56305e+05    6.14296e+05   -3.51943e+04   -4.52107e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52269e+04   -3.70082e+06    7.23964e+05   -2.97685e+06   -2.53580e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10373e+02   -2.06219e+02    4.53215e+00    4.46245e-06


DD  step 2604999  vol min/aver 0.637  load imb.: force  3.9%  pme mesh/force 0.617
           Step           Time
        2605000     5210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62275e+03    2.69566e+04    1.80657e+04    1.57816e+03   -4.13401e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29610e+03    1.56428e+05    6.09981e+05   -3.52123e+04   -4.51332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49461e+04   -3.69679e+06    7.25046e+05   -2.97174e+06   -2.53487e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10837e+02   -2.06429e+02    2.02490e+01    4.52889e-06


DD  step 2609999  vol min/aver 0.661  load imb.: force  5.8%  pme mesh/force 0.651
           Step           Time
        2610000     5220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65048e+03    2.67458e+04    1.82441e+04    1.62317e+03   -4.09921e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26807e+03    1.56069e+05    6.11249e+05   -3.51335e+04   -4.51578e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51050e+04   -3.69806e+06    7.24616e+05   -2.97344e+06   -2.53410e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10653e+02   -2.05507e+02   -4.15594e+01    4.51007e-06


DD  step 2614999  vol min/aver 0.627  load imb.: force  4.4%  pme mesh/force 0.640
           Step           Time
        2615000     5230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60698e+03    2.67444e+04    1.81472e+04    1.51450e+03   -4.29458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.32457e+03    1.56333e+05    6.11500e+05   -3.51471e+04   -4.51393e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50345e+04   -3.69616e+06    7.24313e+05   -2.97185e+06   -2.53325e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10523e+02   -2.05666e+02    1.71295e+01    4.63986e-06


DD  step 2619999  vol min/aver 0.645  load imb.: force  6.9%  pme mesh/force 0.653
           Step           Time
        2620000     5240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58431e+03    2.68391e+04    1.83514e+04    1.58608e+03   -4.07499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18577e+03    1.56540e+05    6.15527e+05   -3.51717e+04   -4.52077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48314e+04   -3.69857e+06    7.24732e+05   -2.97384e+06   -2.53239e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10702e+02   -2.05955e+02    4.48364e+01    4.53016e-06


DD  step 2624999  vol min/aver 0.615  load imb.: force  5.0%  pme mesh/force 0.630
           Step           Time
        2625000     5250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65436e+03    2.67255e+04    1.82136e+04    1.62443e+03   -4.09830e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98094e+03    1.55993e+05    6.13040e+05   -3.52183e+04   -4.52084e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49772e+04   -3.70194e+06    7.23345e+05   -2.97860e+06   -2.53151e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10108e+02   -2.06500e+02   -1.93161e+01    4.51216e-06

Writing checkpoint, step 2626750 at Tue Jan 31 11:25:39 2023



DD  step 2629999  vol min/aver 0.638  load imb.: force  4.5%  pme mesh/force 0.617
           Step           Time
        2630000     5260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53551e+03    2.70155e+04    1.81626e+04    1.64070e+03   -4.13138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15135e+03    1.56209e+05    6.08986e+05   -3.51387e+04   -4.51334e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49361e+04   -3.69798e+06    7.24231e+05   -2.97375e+06   -2.53070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10488e+02   -2.05568e+02   -4.91935e+01    4.56657e-06


DD  step 2634999  vol min/aver 0.645  load imb.: force  4.0%  pme mesh/force 0.621
           Step           Time
        2635000     5270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.79846e+03    2.64366e+04    1.80507e+04    1.61520e+03   -4.03295e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.90763e+03    1.55407e+05    6.13410e+05   -3.51441e+04   -4.51859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48363e+04   -3.70031e+06    7.21712e+05   -2.97860e+06   -2.52985e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09408e+02   -2.05632e+02    4.54364e+00    4.65236e-06


DD  step 2639999  vol min/aver 0.657  load imb.: force  5.7%  pme mesh/force 0.646
           Step           Time
        2640000     5280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59609e+03    2.65573e+04    1.83186e+04    1.62843e+03   -4.14836e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16731e+03    1.56022e+05    6.13400e+05   -3.51382e+04   -4.51489e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50282e+04   -3.69546e+06    7.21624e+05   -2.97383e+06   -2.52899e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09370e+02   -2.05563e+02    4.54883e+01    4.61547e-06


DD  step 2644999  vol min/aver 0.641  load imb.: force  3.7%  pme mesh/force 0.613
           Step           Time
        2645000     5290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64986e+03    2.65781e+04    1.80125e+04    1.56351e+03   -4.08453e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24365e+03    1.56038e+05    6.13857e+05   -3.51789e+04   -4.52138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45520e+04   -3.70215e+06    7.22433e+05   -2.97971e+06   -2.52811e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09717e+02   -2.06039e+02   -6.75148e+00    4.53574e-06


DD  step 2649999  vol min/aver 0.654  load imb.: force  4.2%  pme mesh/force 0.612
           Step           Time
        2650000     5300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46807e+03    2.63860e+04    1.81836e+04    1.66886e+03   -4.06569e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16114e+03    1.56014e+05    6.10435e+05   -3.51640e+04   -4.51680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49926e+04   -3.70072e+06    7.22659e+05   -2.97807e+06   -2.52731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09814e+02   -2.05864e+02   -1.03372e+01    4.50327e-06


DD  step 2654999  vol min/aver 0.636  load imb.: force  3.7%  pme mesh/force 0.613
           Step           Time
        2655000     5310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73967e+03    2.62003e+04    1.79446e+04    1.52767e+03   -4.00962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05330e+03    1.55958e+05    6.15049e+05   -3.52035e+04   -4.51976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48689e+04   -3.69963e+06    7.25844e+05   -2.97379e+06   -2.52650e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11179e+02   -2.06326e+02    3.74160e+01    4.60212e-06


DD  step 2659999  vol min/aver 0.630  load imb.: force  4.2%  pme mesh/force 0.586
           Step           Time
        2660000     5320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66028e+03    2.67702e+04    1.81458e+04    1.66996e+03   -4.02836e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09279e+03    1.55908e+05    6.11422e+05   -3.51680e+04   -4.51721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49443e+04   -3.69980e+06    7.20790e+05   -2.97901e+06   -2.52557e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09012e+02   -2.05911e+02   -5.43174e+01    4.36607e-06


DD  step 2664999  vol min/aver 0.648  load imb.: force  3.6%  pme mesh/force 0.608
           Step           Time
        2665000     5330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71047e+03    2.64133e+04    1.80966e+04    1.66922e+03   -4.05184e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99652e+03    1.55960e+05    6.10998e+05   -3.52085e+04   -4.51638e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47959e+04   -3.70000e+06    7.22594e+05   -2.97741e+06   -2.52477e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09786e+02   -2.06385e+02   -2.56410e+01    4.68373e-06


DD  step 2669999  vol min/aver 0.587  load imb.: force  5.6%  pme mesh/force 0.635
           Step           Time
        2670000     5340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63211e+03    2.68458e+04    1.80521e+04    1.58892e+03   -4.08619e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18136e+03    1.55759e+05    6.12407e+05   -3.52136e+04   -4.51685e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49587e+04   -3.69873e+06    7.22566e+05   -2.97616e+06   -2.52393e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09774e+02   -2.06444e+02    2.08176e+01    4.77925e-06


DD  step 2674999  vol min/aver 0.654  load imb.: force  4.1%  pme mesh/force 0.609
           Step           Time
        2675000     5350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64790e+03    2.65765e+04    1.82186e+04    1.69471e+03   -4.06440e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08113e+03    1.56096e+05    6.11974e+05   -3.52113e+04   -4.51742e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49834e+04   -3.69942e+06    7.23854e+05   -2.97557e+06   -2.52306e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10326e+02   -2.06418e+02    1.63704e+01    4.73176e-06


DD  step 2679999  vol min/aver 0.639  load imb.: force  3.9%  pme mesh/force 0.631
           Step           Time
        2680000     5360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61882e+03    2.64991e+04    1.80043e+04    1.66416e+03   -4.08315e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30778e+03    1.56051e+05    6.12994e+05   -3.51962e+04   -4.52147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46139e+04   -3.70299e+06    7.21966e+05   -2.98103e+06   -2.52221e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09516e+02   -2.06241e+02    2.71360e+01    4.72312e-06


DD  step 2684999  vol min/aver 0.619  load imb.: force  4.1%  pme mesh/force 0.618
           Step           Time
        2685000     5370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69525e+03    2.60773e+04    1.80664e+04    1.69972e+03   -4.13785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24662e+03    1.56585e+05    6.14770e+05   -3.51750e+04   -4.51956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50478e+04   -3.69868e+06    7.21491e+05   -2.97719e+06   -2.52134e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09313e+02   -2.05993e+02    6.13146e+01    4.66627e-06


DD  step 2689999  vol min/aver 0.631  load imb.: force  3.9%  pme mesh/force 0.607
           Step           Time
        2690000     5380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67041e+03    2.66624e+04    1.80446e+04    1.59718e+03   -4.12140e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09247e+03    1.55826e+05    6.14043e+05   -3.52120e+04   -4.52020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50220e+04   -3.70058e+06    7.24251e+05   -2.97633e+06   -2.52054e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10496e+02   -2.06425e+02    2.58552e+01    4.60645e-06


DD  step 2694999  vol min/aver 0.640  load imb.: force  6.1%  pme mesh/force 0.658
           Step           Time
        2695000     5390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77308e+03    2.64258e+04    1.81351e+04    1.61090e+03   -4.07483e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15997e+03    1.56979e+05    6.10322e+05   -3.51715e+04   -4.51520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48931e+04   -3.69814e+06    7.21673e+05   -2.97647e+06   -2.51965e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09391e+02   -2.05952e+02   -5.35276e+01    4.55786e-06


DD  step 2699999  vol min/aver 0.621  load imb.: force  3.9%  pme mesh/force 0.614
           Step           Time
        2700000     5400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60313e+03    2.67048e+04    1.81105e+04    1.66498e+03   -4.17751e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18912e+03    1.55772e+05    6.12111e+05   -3.51724e+04   -4.51517e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48694e+04   -3.69749e+06    7.22907e+05   -2.97459e+06   -2.51878e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09920e+02   -2.05962e+02    4.86898e+01    4.59188e-06


DD  step 2704999  vol min/aver 0.626  load imb.: force  3.7%  pme mesh/force 0.612
           Step           Time
        2705000     5410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41060e+03    2.65028e+04    1.80074e+04    1.59595e+03   -4.16923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18762e+03    1.56284e+05    6.13135e+05   -3.51979e+04   -4.51884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48086e+04   -3.70028e+06    7.20392e+05   -2.97989e+06   -2.51795e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08842e+02   -2.06260e+02    1.24521e+01    4.81681e-06


DD  step 2709999  vol min/aver 0.646  load imb.: force  4.2%  pme mesh/force 0.632
           Step           Time
        2710000     5420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62696e+03    2.63693e+04    1.81065e+04    1.60938e+03   -4.09272e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10832e+03    1.56134e+05    6.11990e+05   -3.51934e+04   -4.51790e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48309e+04   -3.70041e+06    7.22870e+05   -2.97754e+06   -2.51712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09904e+02   -2.06208e+02   -2.42084e+01    4.74829e-06


DD  step 2714999  vol min/aver 0.599  load imb.: force  4.3%  pme mesh/force 0.616
           Step           Time
        2715000     5430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34868e+03    2.65352e+04    1.81412e+04    1.62180e+03   -4.14741e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16082e+03    1.56266e+05    6.09993e+05   -3.52148e+04   -4.51534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50521e+04   -3.69958e+06    7.22867e+05   -2.97671e+06   -2.51625e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09903e+02   -2.06459e+02   -6.99815e+00    4.57731e-06


DD  step 2719999  vol min/aver 0.643  load imb.: force  3.0%  pme mesh/force 0.617
           Step           Time
        2720000     5440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61939e+03    2.65848e+04    1.80243e+04    1.71689e+03   -4.08011e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02906e+03    1.56096e+05    6.12740e+05   -3.51504e+04   -4.51986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48927e+04   -3.70139e+06    7.22767e+05   -2.97862e+06   -2.51539e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09860e+02   -2.05705e+02   -5.43954e+01    4.52692e-06


DD  step 2724999  vol min/aver 0.628  load imb.: force  3.4%  pme mesh/force 0.610
           Step           Time
        2725000     5450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.85102e+03    2.67455e+04    1.80487e+04    1.55587e+03   -4.11355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95483e+03    1.56597e+05    6.12453e+05   -3.51878e+04   -4.51871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49598e+04   -3.69984e+06    7.25176e+05   -2.97467e+06   -2.51453e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10893e+02   -2.06142e+02   -3.42913e+01    4.56291e-06


DD  step 2729999  vol min/aver 0.653  load imb.: force  4.3%  pme mesh/force 0.620
           Step           Time
        2730000     5460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76271e+03    2.66907e+04    1.79918e+04    1.69721e+03   -4.18836e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05748e+03    1.56404e+05    6.11639e+05   -3.51933e+04   -4.51450e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48456e+04   -3.69680e+06    7.25704e+05   -2.97109e+06   -2.51372e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11119e+02   -2.06207e+02    3.15039e+01    4.65718e-06


DD  step 2734999  vol min/aver 0.665  load imb.: force  5.1%  pme mesh/force 0.648
           Step           Time
        2735000     5470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56611e+03    2.65320e+04    1.80746e+04    1.59151e+03   -4.14948e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24180e+03    1.56162e+05    6.11650e+05   -3.52119e+04   -4.51682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49652e+04   -3.69940e+06    7.24538e+05   -2.97487e+06   -2.51284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10619e+02   -2.06425e+02    2.22448e+01    4.61518e-06


DD  step 2739999  vol min/aver 0.622  load imb.: force  3.5%  pme mesh/force 0.618
           Step           Time
        2740000     5480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58206e+03    2.61472e+04    1.80968e+04    1.57593e+03   -4.13478e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07702e+03    1.55797e+05    6.12253e+05   -3.51050e+04   -4.51956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47787e+04   -3.70249e+06    7.23044e+05   -2.97945e+06   -2.51208e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09979e+02   -2.05175e+02   -7.96804e+01    4.61433e-06


DD  step 2744999  vol min/aver 0.637  load imb.: force  2.9%  pme mesh/force 0.621
           Step           Time
        2745000     5490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64798e+03    2.68045e+04    1.78813e+04    1.62305e+03   -4.17251e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00430e+03    1.56675e+05    6.10925e+05   -3.51701e+04   -4.51814e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51198e+04   -3.70080e+06    7.23323e+05   -2.97747e+06   -2.51116e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10098e+02   -2.05936e+02   -6.37735e+01    4.64561e-06


DD  step 2749999  vol min/aver 0.635  load imb.: force  4.2%  pme mesh/force 0.637
           Step           Time
        2750000     5500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49327e+03    2.65513e+04    1.80156e+04    1.64498e+03   -4.16940e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17898e+03    1.56000e+05    6.16279e+05   -3.51380e+04   -4.52320e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47091e+04   -3.70163e+06    7.22101e+05   -2.97953e+06   -2.51029e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09575e+02   -2.05560e+02    4.66157e+01    4.66473e-06


DD  step 2754999  vol min/aver 0.612  load imb.: force  4.2%  pme mesh/force 0.617
           Step           Time
        2755000     5510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46602e+03    2.65591e+04    1.81995e+04    1.66466e+03   -4.16820e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00438e+03    1.55405e+05    6.10849e+05   -3.52154e+04   -4.51533e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48051e+04   -3.69977e+06    7.23515e+05   -2.97625e+06   -2.50946e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10181e+02   -2.06466e+02    2.08914e+01    4.76447e-06


DD  step 2759999  vol min/aver 0.616  load imb.: force  3.9%  pme mesh/force 0.619
           Step           Time
        2760000     5520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59000e+03    2.67428e+04    1.80359e+04    1.65457e+03   -4.12081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16313e+03    1.55806e+05    6.08156e+05   -3.51708e+04   -4.50951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51197e+04   -3.69554e+06    7.23421e+05   -2.97212e+06   -2.50862e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10140e+02   -2.05944e+02   -6.02338e+01    4.62151e-06


DD  step 2764999  vol min/aver 0.603  load imb.: force  4.5%  pme mesh/force 0.646
           Step           Time
        2765000     5530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.87084e+03    2.65422e+04    1.80968e+04    1.63037e+03   -3.96995e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02926e+03    1.55816e+05    6.09516e+05   -3.51159e+04   -4.51525e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50400e+04   -3.69979e+06    7.21627e+05   -2.97816e+06   -2.50775e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09371e+02   -2.05302e+02   -1.25914e+02    4.70567e-06


DD  step 2769999  vol min/aver 0.615  load imb.: force  4.2%  pme mesh/force 0.624
           Step           Time
        2770000     5540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24345e+03    2.67546e+04    1.80454e+04    1.67734e+03   -4.18875e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18305e+03    1.56259e+05    6.08851e+05   -3.51513e+04   -4.51274e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49878e+04   -3.69808e+06    7.25350e+05   -2.97273e+06   -2.50693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10967e+02   -2.05715e+02   -6.52512e+01    4.61729e-06


DD  step 2774999  vol min/aver 0.615  load imb.: force  3.1%  pme mesh/force 0.608
           Step           Time
        2775000     5550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52565e+03    2.64041e+04    1.80582e+04    1.59944e+03   -4.11638e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13539e+03    1.56470e+05    6.14514e+05   -3.51746e+04   -4.52314e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49402e+04   -3.70278e+06    7.22833e+05   -2.97995e+06   -2.50607e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09888e+02   -2.05988e+02    3.37063e+01    4.78366e-06


DD  step 2779999  vol min/aver 0.610  load imb.: force  3.7%  pme mesh/force 0.617
           Step           Time
        2780000     5560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50173e+03    2.68507e+04    1.80824e+04    1.49670e+03   -4.05105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21827e+03    1.56047e+05    6.10567e+05   -3.51975e+04   -4.51622e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45862e+04   -3.70012e+06    7.23682e+05   -2.97644e+06   -2.50520e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10252e+02   -2.06256e+02   -1.83276e+01    4.69816e-06


DD  step 2784999  vol min/aver 0.580  load imb.: force  7.6%  pme mesh/force 0.680
           Step           Time
        2785000     5570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57370e+03    2.74396e+04    1.81913e+04    1.69782e+03   -4.18152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22971e+03    1.55629e+05    6.12213e+05   -3.52214e+04   -4.51570e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46903e+04   -3.69743e+06    7.25839e+05   -2.97160e+06   -2.50434e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11177e+02   -2.06536e+02    5.93547e+01    4.62462e-06


DD  step 2789999  vol min/aver 0.576  load imb.: force  3.9%  pme mesh/force 0.622
           Step           Time
        2790000     5580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35840e+03    2.63934e+04    1.82082e+04    1.56145e+03   -4.04925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25509e+03    1.55866e+05    6.14797e+05   -3.51769e+04   -4.52134e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45671e+04   -3.70156e+06    7.22438e+05   -2.97912e+06   -2.50347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09719e+02   -2.06016e+02    7.94891e+01    4.69985e-06


DD  step 2794999  vol min/aver 0.655  load imb.: force  3.5%  pme mesh/force 0.612
           Step           Time
        2795000     5590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70969e+03    2.64558e+04    1.81626e+04    1.62310e+03   -4.12571e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16747e+03    1.55903e+05    6.12064e+05   -3.51572e+04   -4.51812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49702e+04   -3.70035e+06    7.23669e+05   -2.97668e+06   -2.50258e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10247e+02   -2.05784e+02   -2.98657e+01    4.67770e-06


DD  step 2799999  vol min/aver 0.604  load imb.: force  3.5%  pme mesh/force 0.602
           Step           Time
        2800000     5600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59894e+03    2.66514e+04    1.82234e+04    1.57683e+03   -4.03996e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11557e+03    1.56270e+05    6.10652e+05   -3.51201e+04   -4.51680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48623e+04   -3.70001e+06    7.24921e+05   -2.97509e+06   -2.50177e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10784e+02   -2.05351e+02   -6.55773e+01    4.70819e-06


DD  step 2804999  vol min/aver 0.628  load imb.: force  4.4%  pme mesh/force 0.617
           Step           Time
        2805000     5610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.79344e+03    2.68914e+04    1.81081e+04    1.63105e+03   -4.14142e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08454e+03    1.56059e+05    6.13460e+05   -3.51435e+04   -4.51745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50039e+04   -3.69770e+06    7.25310e+05   -2.97239e+06   -2.50092e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10950e+02   -2.05624e+02    1.33752e+00    4.54143e-06


DD  step 2809999  vol min/aver 0.633  load imb.: force  3.5%  pme mesh/force 0.604
           Step           Time
        2810000     5620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70236e+03    2.61431e+04    1.81270e+04    1.50305e+03   -4.02673e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22446e+03    1.55822e+05    6.11798e+05   -3.51871e+04   -4.51594e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50412e+04   -3.69880e+06    7.23083e+05   -2.97571e+06   -2.50007e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09995e+02   -2.06135e+02   -7.23396e+00    4.56807e-06


DD  step 2814999  vol min/aver 0.642  load imb.: force  4.8%  pme mesh/force 0.628
           Step           Time
        2815000     5630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75874e+03    2.64818e+04    1.79715e+04    1.56463e+03   -4.01961e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02454e+03    1.55826e+05    6.16288e+05   -3.51360e+04   -4.52216e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45342e+04   -3.70087e+06    7.22780e+05   -2.97809e+06   -2.49918e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09865e+02   -2.05537e+02    1.80186e+01    4.48673e-06


DD  step 2819999  vol min/aver 0.662  load imb.: force  4.0%  pme mesh/force 0.622
           Step           Time
        2820000     5640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.81738e+03    2.67951e+04    1.80509e+04    1.60120e+03   -4.02225e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91947e+03    1.55637e+05    6.10491e+05   -3.51902e+04   -4.51368e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49086e+04   -3.69767e+06    7.21199e+05   -2.97647e+06   -2.49837e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09188e+02   -2.06171e+02   -6.50974e+01    4.54039e-06


DD  step 2824999  vol min/aver 0.643  load imb.: force  8.0%  pme mesh/force 0.677
           Step           Time
        2825000     5650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39435e+03    2.71125e+04    1.82019e+04    1.62724e+03   -4.03802e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05498e+03    1.55334e+05    6.14384e+05   -3.52163e+04   -4.52275e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49394e+04   -3.70295e+06    7.22972e+05   -2.97998e+06   -2.49750e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09948e+02   -2.06476e+02    4.95567e+01    4.53584e-06


DD  step 2829999  vol min/aver 0.636  load imb.: force  4.2%  pme mesh/force 0.628
           Step           Time
        2830000     5660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66794e+03    2.64341e+04    1.79335e+04    1.65194e+03   -4.07006e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10988e+03    1.56072e+05    6.10895e+05   -3.51910e+04   -4.52041e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47941e+04   -3.70411e+06    7.22530e+05   -2.98158e+06   -2.49667e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09758e+02   -2.06181e+02   -7.29615e+01    4.49639e-06


DD  step 2834999  vol min/aver 0.647  load imb.: force  4.8%  pme mesh/force 0.631
           Step           Time
        2835000     5670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56774e+03    2.63450e+04    1.81250e+04    1.69712e+03   -4.17650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26917e+03    1.56485e+05    6.11080e+05   -3.51171e+04   -4.51574e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50585e+04   -3.69841e+06    7.23412e+05   -2.97500e+06   -2.49582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10136e+02   -2.05316e+02   -2.07673e+01    4.69863e-06


DD  step 2839999  vol min/aver 0.654  load imb.: force  3.7%  pme mesh/force 0.607
           Step           Time
        2840000     5680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55967e+03    2.63269e+04    1.81295e+04    1.65498e+03   -4.12284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23079e+03    1.56577e+05    6.11655e+05   -3.51653e+04   -4.51736e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51177e+04   -3.69939e+06    7.20696e+05   -2.97870e+06   -2.49495e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08972e+02   -2.05880e+02   -3.86397e+01    4.50386e-06


DD  step 2844999  vol min/aver 0.656  load imb.: force  4.7%  pme mesh/force 0.633
           Step           Time
        2845000     5690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66141e+03    2.65049e+04    1.81429e+04    1.68015e+03   -4.14187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19966e+03    1.56277e+05    6.16747e+05   -3.52259e+04   -4.52499e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48666e+04   -3.70228e+06    7.24427e+05   -2.97785e+06   -2.49411e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10572e+02   -2.06589e+02    8.54281e+01    4.53094e-06


DD  step 2849999  vol min/aver 0.626  load imb.: force  3.9%  pme mesh/force 0.607
           Step           Time
        2850000     5700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.85530e+03    2.65112e+04    1.80039e+04    1.65904e+03   -4.00269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15936e+03    1.55242e+05    6.14646e+05   -3.52013e+04   -4.51911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47550e+04   -3.69949e+06    7.21652e+05   -2.97783e+06   -2.49320e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09382e+02   -2.06301e+02    6.38135e+01    4.55501e-06


DD  step 2854999  vol min/aver 0.611  load imb.: force  4.3%  pme mesh/force 0.631
           Step           Time
        2855000     5710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78173e+03    2.67169e+04    1.79563e+04    1.65892e+03   -4.07444e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11886e+03    1.55752e+05    6.15236e+05   -3.51913e+04   -4.52232e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46973e+04   -3.70167e+06    7.24605e+05   -2.97706e+06   -2.49240e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10648e+02   -2.06184e+02    3.98094e+01    4.56080e-06


DD  step 2859999  vol min/aver 0.625  load imb.: force  6.5%  pme mesh/force 0.641
           Step           Time
        2860000     5720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45727e+03    2.65435e+04    1.79580e+04    1.58048e+03   -4.15732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01166e+03    1.56171e+05    6.10076e+05   -3.51614e+04   -4.51526e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46846e+04   -3.70010e+06    7.22000e+05   -2.97810e+06   -2.49159e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09531e+02   -2.05834e+02   -7.58018e+01    4.52646e-06


DD  step 2864999  vol min/aver 0.636  load imb.: force  3.7%  pme mesh/force 0.611
           Step           Time
        2865000     5730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68432e+03    2.65550e+04    1.81780e+04    1.63570e+03   -4.24935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02958e+03    1.56217e+05    6.13179e+05   -3.52524e+04   -4.52173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49397e+04   -3.70281e+06    7.23747e+05   -2.97906e+06   -2.49072e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10280e+02   -2.06900e+02    6.49286e+00    4.62329e-06

Writing checkpoint, step 2866200 at Tue Jan 31 11:40:39 2023



DD  step 2869999  vol min/aver 0.643  load imb.: force  4.9%  pme mesh/force 0.625
           Step           Time
        2870000     5740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70872e+03    2.65287e+04    1.81777e+04    1.63763e+03   -4.04004e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03009e+03    1.55957e+05    6.13060e+05   -3.52158e+04   -4.52014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48916e+04   -3.70141e+06    7.23069e+05   -2.97834e+06   -2.48992e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09989e+02   -2.06471e+02    1.14862e+01    4.73380e-06


DD  step 2874999  vol min/aver 0.664  load imb.: force  4.3%  pme mesh/force 0.618
           Step           Time
        2875000     5750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65025e+03    2.59656e+04    1.80008e+04    1.60016e+03   -3.96541e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10286e+03    1.55979e+05    6.11985e+05   -3.51456e+04   -4.51547e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50004e+04   -3.69829e+06    7.21931e+05   -2.97636e+06   -2.48908e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09501e+02   -2.05649e+02   -2.86718e+01    4.60821e-06


DD  step 2879999  vol min/aver 0.622  load imb.: force  4.4%  pme mesh/force 0.610
           Step           Time
        2880000     5760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67962e+03    2.62165e+04    1.78535e+04    1.56731e+03   -4.09980e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03832e+03    1.56100e+05    6.13824e+05   -3.51559e+04   -4.51955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50193e+04   -3.70051e+06    7.22765e+05   -2.97774e+06   -2.48817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09859e+02   -2.05770e+02   -2.53418e+01    4.54589e-06


DD  step 2884999  vol min/aver 0.631  load imb.: force  4.0%  pme mesh/force 0.623
           Step           Time
        2885000     5770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56714e+03    2.67371e+04    1.81745e+04    1.68566e+03   -4.07618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94654e+03    1.55750e+05    6.15535e+05   -3.51789e+04   -4.52262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47325e+04   -3.70175e+06    7.24452e+05   -2.97730e+06   -2.48736e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10583e+02   -2.06038e+02    4.97035e+01    4.56455e-06


DD  step 2889999  vol min/aver 0.621  load imb.: force  4.2%  pme mesh/force 0.628
           Step           Time
        2890000     5780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63283e+03    2.65122e+04    1.80054e+04    1.71455e+03   -4.15683e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29926e+03    1.55799e+05    6.13242e+05   -3.51884e+04   -4.51960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49469e+04   -3.70079e+06    7.21624e+05   -2.97917e+06   -2.48645e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09370e+02   -2.06150e+02    1.50964e+01    4.64150e-06


DD  step 2894999  vol min/aver 0.624  load imb.: force  4.7%  pme mesh/force 0.613
           Step           Time
        2895000     5790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55725e+03    2.74231e+04    1.80626e+04    1.64229e+03   -4.18011e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12042e+03    1.55601e+05    6.11273e+05   -3.51426e+04   -4.51281e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49419e+04   -3.69552e+06    7.23963e+05   -2.97155e+06   -2.48553e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10373e+02   -2.05614e+02   -1.54739e+01    4.65032e-06


DD  step 2899999  vol min/aver 0.625  load imb.: force  4.3%  pme mesh/force 0.613
           Step           Time
        2900000     5800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.91951e+03    2.67754e+04    1.82318e+04    1.67623e+03   -4.04014e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89377e+03    1.55064e+05    6.11938e+05   -3.52346e+04   -4.51970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47329e+04   -3.70274e+06    7.24058e+05   -2.97868e+06   -2.48470e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10414e+02   -2.06690e+02   -3.01481e+01    4.60775e-06


DD  step 2904999  vol min/aver 0.645  load imb.: force  4.4%  pme mesh/force 0.609
           Step           Time
        2905000     5810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48367e+03    2.66473e+04    1.80665e+04    1.56827e+03   -4.10109e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99956e+03    1.56290e+05    6.10286e+05   -3.51627e+04   -4.51522e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48753e+04   -3.69926e+06    7.25004e+05   -2.97426e+06   -2.48389e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10819e+02   -2.05849e+02   -6.52069e+01    4.52630e-06


DD  step 2909999  vol min/aver 0.651  load imb.: force  3.0%  pme mesh/force 0.610
           Step           Time
        2910000     5820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71718e+03    2.66524e+04    1.81400e+04    1.62106e+03   -4.07832e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15477e+03    1.56527e+05    6.12527e+05   -3.51581e+04   -4.51633e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47052e+04   -3.69752e+06    7.22249e+05   -2.97527e+06   -2.48303e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09638e+02   -2.05795e+02    2.61331e+01    4.37045e-06


DD  step 2914999  vol min/aver 0.635  load imb.: force  4.8%  pme mesh/force 0.633
           Step           Time
        2915000     5830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71607e+03    2.64898e+04    1.79719e+04    1.61152e+03   -4.07073e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06507e+03    1.56427e+05    6.12267e+05   -3.51080e+04   -4.51937e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51002e+04   -3.70090e+06    7.23204e+05   -2.97769e+06   -2.48220e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10047e+02   -2.05210e+02   -7.21734e+01    4.56035e-06


DD  step 2919999  vol min/aver 0.644  load imb.: force  5.7%  pme mesh/force 0.641
           Step           Time
        2920000     5840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56177e+03    2.66116e+04    1.79876e+04    1.59942e+03   -4.24086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18494e+03    1.55907e+05    6.14259e+05   -3.51731e+04   -4.51966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48827e+04   -3.70008e+06    7.23325e+05   -2.97676e+06   -2.48138e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10099e+02   -2.05971e+02    7.92782e+01    4.51152e-06


DD  step 2924999  vol min/aver 0.633  load imb.: force  4.2%  pme mesh/force 0.619
           Step           Time
        2925000     5850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53120e+03    2.65796e+04    1.78776e+04    1.63498e+03   -4.12506e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16573e+03    1.55637e+05    6.11870e+05   -3.52256e+04   -4.51850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46304e+04   -3.70193e+06    7.21283e+05   -2.98064e+06   -2.48046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09224e+02   -2.06585e+02    4.07106e+00    4.48819e-06


DD  step 2929999  vol min/aver 0.629  load imb.: force  4.6%  pme mesh/force 0.621
           Step           Time
        2930000     5860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70549e+03    2.64399e+04    1.81053e+04    1.69847e+03   -4.11642e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14836e+03    1.55538e+05    6.12213e+05   -3.51850e+04   -4.51622e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46844e+04   -3.69899e+06    7.23515e+05   -2.97548e+06   -2.47964e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10181e+02   -2.06110e+02    2.99693e+01    4.70430e-06


DD  step 2934999  vol min/aver 0.639  load imb.: force  4.2%  pme mesh/force 0.632
           Step           Time
        2935000     5870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41050e+03    2.58446e+04    1.82695e+04    1.61051e+03   -3.98715e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23920e+03    1.55995e+05    6.15660e+05   -3.51968e+04   -4.52213e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48675e+04   -3.70142e+06    7.22028e+05   -2.97939e+06   -2.47885e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09543e+02   -2.06249e+02    5.72946e+01    4.65868e-06


DD  step 2939999  vol min/aver 0.632  load imb.: force  4.3%  pme mesh/force 0.604
           Step           Time
        2940000     5880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69006e+03    2.65158e+04    1.82281e+04    1.60033e+03   -4.07252e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14351e+03    1.55897e+05    6.14342e+05   -3.51772e+04   -4.51838e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48603e+04   -3.69835e+06    7.25560e+05   -2.97279e+06   -2.47799e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11057e+02   -2.06019e+02    3.56010e+01    4.49202e-06


DD  step 2944999  vol min/aver 0.620  load imb.: force  4.4%  pme mesh/force 0.607
           Step           Time
        2945000     5890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43096e+03    2.67915e+04    1.81253e+04    1.67806e+03   -4.06843e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20007e+03    1.55580e+05    6.11133e+05   -3.51951e+04   -4.51569e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47811e+04   -3.69923e+06    7.25897e+05   -2.97333e+06   -2.47716e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11202e+02   -2.06228e+02    3.35017e+00    4.65601e-06


DD  step 2949999  vol min/aver 0.630  load imb.: force  4.8%  pme mesh/force 0.640
           Step           Time
        2950000     5900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78246e+03    2.64256e+04    1.81352e+04    1.57742e+03   -4.11137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98625e+03    1.55173e+05    6.13276e+05   -3.51739e+04   -4.51719e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47812e+04   -3.69934e+06    7.25307e+05   -2.97403e+06   -2.47634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10949e+02   -2.05980e+02    2.80018e+01    4.67198e-06


DD  step 2954999  vol min/aver 0.626  load imb.: force  3.3%  pme mesh/force 0.618
           Step           Time
        2955000     5910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48504e+03    2.63627e+04    1.81023e+04    1.73672e+03   -4.06122e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07695e+03    1.55361e+05    6.13655e+05   -3.51332e+04   -4.51696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50051e+04   -3.69837e+06    7.22666e+05   -2.97570e+06   -2.47543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09817e+02   -2.05504e+02    1.45810e+01    4.61756e-06


DD  step 2959999  vol min/aver 0.650  load imb.: force  4.9%  pme mesh/force 0.629
           Step           Time
        2960000     5920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45839e+03    2.67054e+04    1.80789e+04    1.66998e+03   -4.02878e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10321e+03    1.55367e+05    6.13348e+05   -3.51617e+04   -4.51928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49495e+04   -3.70079e+06    7.24258e+05   -2.97653e+06   -2.47464e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10499e+02   -2.05838e+02    1.26335e+01    4.55197e-06


DD  step 2964999  vol min/aver 0.632  load imb.: force  4.3%  pme mesh/force 0.624
           Step           Time
        2965000     5930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76974e+03    2.64679e+04    1.80162e+04    1.59588e+03   -4.13496e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04237e+03    1.55591e+05    6.15891e+05   -3.51644e+04   -4.52254e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50093e+04   -3.70146e+06    7.23614e+05   -2.97784e+06   -2.47376e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10223e+02   -2.05869e+02    2.77380e+01    4.51254e-06


DD  step 2969999  vol min/aver 0.626  load imb.: force  5.2%  pme mesh/force 0.648
           Step           Time
        2970000     5940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67876e+03    2.63626e+04    1.81765e+04    1.65499e+03   -4.04263e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07625e+03    1.55547e+05    6.10770e+05   -3.51666e+04   -4.51669e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49477e+04   -3.70069e+06    7.22817e+05   -2.97787e+06   -2.47290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09882e+02   -2.05895e+02   -8.97488e+01    4.47281e-06


DD  step 2974999  vol min/aver 0.642  load imb.: force  4.3%  pme mesh/force 0.617
           Step           Time
        2975000     5950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64958e+03    2.70560e+04    1.82311e+04    1.59968e+03   -4.03415e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18829e+03    1.55460e+05    6.12035e+05   -3.51962e+04   -4.51738e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49747e+04   -3.69941e+06    7.23929e+05   -2.97548e+06   -2.47205e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10358e+02   -2.06241e+02    2.91364e+00    4.57167e-06


DD  step 2979999  vol min/aver 0.631  load imb.: force  4.0%  pme mesh/force 0.648
           Step           Time
        2980000     5960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.80847e+03    2.67580e+04    1.81751e+04    1.65664e+03   -4.03157e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10704e+03    1.55396e+05    6.12398e+05   -3.51489e+04   -4.51516e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49296e+04   -3.69711e+06    7.24349e+05   -2.97276e+06   -2.47123e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10538e+02   -2.05687e+02   -2.98559e+01    4.51184e-06


DD  step 2984999  vol min/aver 0.642  load imb.: force  3.3%  pme mesh/force 0.617
           Step           Time
        2985000     5970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46045e+03    2.63307e+04    1.82416e+04    1.62190e+03   -4.16763e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20227e+03    1.56028e+05    6.13200e+05   -3.51803e+04   -4.52243e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51850e+04   -3.70351e+06    7.22212e+05   -2.98130e+06   -2.47033e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09622e+02   -2.06055e+02   -1.57959e+00    4.58807e-06


DD  step 2989999  vol min/aver 0.618  load imb.: force  4.8%  pme mesh/force 0.625
           Step           Time
        2990000     5980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.82277e+03    2.64846e+04    1.83887e+04    1.55039e+03   -4.14989e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12241e+03    1.55854e+05    6.11526e+05   -3.52016e+04   -4.51531e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50401e+04   -3.69788e+06    7.26142e+05   -2.97174e+06   -2.46952e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11307e+02   -2.06305e+02   -3.88820e+00    4.58143e-06


DD  step 2994999  vol min/aver 0.632  load imb.: force 10.2%  pme mesh/force 0.721
           Step           Time
        2995000     5990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76815e+03    2.62782e+04    1.82364e+04    1.71851e+03   -4.00771e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14218e+03    1.55753e+05    6.12732e+05   -3.51826e+04   -4.51620e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50138e+04   -3.69775e+06    7.24570e+05   -2.97318e+06   -2.46871e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10633e+02   -2.06082e+02    4.86461e+00    4.60743e-06


DD  step 2999999  vol min/aver 0.618  load imb.: force  5.8%  pme mesh/force 0.645
           Step           Time
        3000000     6000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57540e+03    2.61553e+04    1.82012e+04    1.73083e+03   -4.11607e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13921e+03    1.56226e+05    6.12311e+05   -3.51847e+04   -4.51773e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49417e+04   -3.69975e+06    7.21813e+05   -2.97794e+06   -2.46788e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09451e+02   -2.06106e+02   -5.16405e+00    4.55535e-06


DD  step 3004999  vol min/aver 0.645  load imb.: force  3.6%  pme mesh/force 0.613
           Step           Time
        3005000     6010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.79852e+03    2.59689e+04    1.78647e+04    1.56379e+03   -3.97221e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11267e+03    1.56112e+05    6.14359e+05   -3.52222e+04   -4.52393e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47457e+04   -3.70460e+06    7.23205e+05   -2.98139e+06   -2.46703e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10048e+02   -2.06545e+02    2.18820e+01    4.62201e-06


DD  step 3009999  vol min/aver 0.644  load imb.: force  3.9%  pme mesh/force 0.627
           Step           Time
        3010000     6020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41282e+03    2.63133e+04    1.80088e+04    1.59991e+03   -4.08415e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18625e+03    1.56014e+05    6.12983e+05   -3.51656e+04   -4.52052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50496e+04   -3.70221e+06    7.22981e+05   -2.97923e+06   -2.46620e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09952e+02   -2.05883e+02    2.89382e+01    4.43776e-06


DD  step 3014999  vol min/aver 0.638  load imb.: force  4.2%  pme mesh/force 0.616
           Step           Time
        3015000     6030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54492e+03    2.69163e+04    1.78691e+04    1.45310e+03   -4.06032e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20217e+03    1.55726e+05    6.15041e+05   -3.52006e+04   -4.52010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49591e+04   -3.69965e+06    7.23140e+05   -2.97651e+06   -2.46526e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10020e+02   -2.06292e+02    9.29555e+01    4.52999e-06


DD  step 3019999  vol min/aver 0.640  load imb.: force  3.5%  pme mesh/force 0.611
           Step           Time
        3020000     6040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54673e+03    2.66537e+04    1.82611e+04    1.64797e+03   -4.15127e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22178e+03    1.55695e+05    6.14932e+05   -3.51990e+04   -4.52349e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47642e+04   -3.70312e+06    7.24595e+05   -2.97852e+06   -2.46445e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10644e+02   -2.06274e+02    5.82498e+01    4.43568e-06


DD  step 3024999  vol min/aver 0.636  load imb.: force  4.0%  pme mesh/force 0.620
           Step           Time
        3025000     6050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.99346e+03    2.68890e+04    1.81423e+04    1.65567e+03   -4.08103e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04808e+03    1.55374e+05    6.12585e+05   -3.51893e+04   -4.51761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47823e+04   -3.69941e+06    7.25023e+05   -2.97439e+06   -2.46358e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10827e+02   -2.06160e+02   -2.31208e+01    4.55425e-06


DD  step 3029999  vol min/aver 0.604  load imb.: force  4.3%  pme mesh/force 0.611
           Step           Time
        3030000     6060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.84588e+03    2.68521e+04    1.81687e+04    1.55573e+03   -3.94373e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22446e+03    1.55849e+05    6.14616e+05   -3.52273e+04   -4.51891e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52012e+04   -3.69777e+06    7.25353e+05   -2.97242e+06   -2.46269e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10969e+02   -2.06606e+02    6.64807e+01    4.71578e-06


DD  step 3034999  vol min/aver 0.643  load imb.: force  4.3%  pme mesh/force 0.626
           Step           Time
        3035000     6070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58974e+03    2.68341e+04    1.81340e+04    1.59800e+03   -4.15426e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99228e+03    1.54941e+05    6.09456e+05   -3.50951e+04   -4.51621e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49245e+04   -3.70199e+06    7.23527e+05   -2.97846e+06   -2.46187e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10186e+02   -2.05059e+02   -1.47367e+02    4.56557e-06


DD  step 3039999  vol min/aver 0.631  load imb.: force  4.0%  pme mesh/force 0.614
           Step           Time
        3040000     6080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39258e+03    2.63185e+04    1.80859e+04    1.68093e+03   -4.14961e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20496e+03    1.55826e+05    6.16373e+05   -3.51678e+04   -4.52166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50410e+04   -3.70006e+06    7.23692e+05   -2.97637e+06   -2.46107e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10256e+02   -2.05908e+02    9.83505e+01    4.61133e-06


DD  step 3044999  vol min/aver 0.650  load imb.: force  3.6%  pme mesh/force 0.617
           Step           Time
        3045000     6090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22882e+03    2.64633e+04    1.82750e+04    1.70289e+03   -4.03651e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11711e+03    1.55884e+05    6.10143e+05   -3.52271e+04   -4.51919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49080e+04   -3.70373e+06    7.21600e+05   -2.98213e+06   -2.46022e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09360e+02   -2.06603e+02   -7.81607e+01    4.60761e-06


DD  step 3049999  vol min/aver 0.605  load imb.: force  4.0%  pme mesh/force 0.610
           Step           Time
        3050000     6100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50904e+03    2.64435e+04    1.82483e+04    1.59356e+03   -4.23802e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19311e+03    1.55583e+05    6.14407e+05   -3.51669e+04   -4.52100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46621e+04   -3.70177e+06    7.21414e+05   -2.98035e+06   -2.45938e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09280e+02   -2.05898e+02    1.21728e+01    4.53507e-06


DD  step 3054999  vol min/aver 0.613  load imb.: force  4.2%  pme mesh/force 0.637
           Step           Time
        3055000     6110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69469e+03    2.67647e+04    1.81330e+04    1.61487e+03   -4.24140e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10528e+03    1.55767e+05    6.15324e+05   -3.51945e+04   -4.52048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49181e+04   -3.69959e+06    7.24174e+05   -2.97542e+06   -2.45851e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10463e+02   -2.06221e+02    8.14647e+01    4.58873e-06


DD  step 3059999  vol min/aver 0.656  load imb.: force  3.9%  pme mesh/force 0.618
           Step           Time
        3060000     6120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62499e+03    2.64713e+04    1.80673e+04    1.65281e+03   -3.96272e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12391e+03    1.55353e+05    6.11494e+05   -3.52000e+04   -4.51677e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49676e+04   -3.70018e+06    7.20543e+05   -2.97963e+06   -2.45763e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08906e+02   -2.06285e+02   -2.63459e+01    4.65006e-06


DD  step 3064999  vol min/aver 0.625  load imb.: force  3.5%  pme mesh/force 0.623
           Step           Time
        3065000     6130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49613e+03    2.71859e+04    1.78948e+04    1.64372e+03   -4.14106e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11193e+03    1.55915e+05    6.09482e+05   -3.51766e+04   -4.51679e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49474e+04   -3.70143e+06    7.25094e+05   -2.97634e+06   -2.45682e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10858e+02   -2.06012e+02   -6.32339e+01    4.52119e-06


DD  step 3069999  vol min/aver 0.612  load imb.: force  3.9%  pme mesh/force 0.626
           Step           Time
        3070000     6140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54405e+03    2.61764e+04    1.80929e+04    1.60237e+03   -4.08639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26004e+03    1.56452e+05    6.14020e+05   -3.51720e+04   -4.51873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48826e+04   -3.69896e+06    7.24523e+05   -2.97443e+06   -2.45594e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10613e+02   -2.05958e+02    3.81293e+01    4.71169e-06


DD  step 3074999  vol min/aver 0.627  load imb.: force  4.7%  pme mesh/force 0.595
           Step           Time
        3075000     6150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55133e+03    2.63906e+04    1.81003e+04    1.70597e+03   -4.10345e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16793e+03    1.56138e+05    6.13690e+05   -3.51191e+04   -4.51870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50352e+04   -3.69914e+06    7.21868e+05   -2.97728e+06   -2.45505e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09475e+02   -2.05340e+02    1.42795e+01    4.66021e-06


DD  step 3079999  vol min/aver 0.646  load imb.: force  4.1%  pme mesh/force 0.609
           Step           Time
        3080000     6160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59246e+03    2.66647e+04    1.81822e+04    1.63394e+03   -4.17234e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96953e+03    1.55813e+05    6.14878e+05   -3.51256e+04   -4.52020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48409e+04   -3.69993e+06    7.22317e+05   -2.97761e+06   -2.45424e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09667e+02   -2.05415e+02    1.75156e-01    4.58845e-06


DD  step 3084999  vol min/aver 0.657  load imb.: force  6.7%  pme mesh/force 0.674
           Step           Time
        3085000     6170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46061e+03    2.69173e+04    1.80606e+04    1.72310e+03   -4.05771e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30574e+03    1.55686e+05    6.07424e+05   -3.51974e+04   -4.51154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47371e+04   -3.69848e+06    7.22492e+05   -2.97598e+06   -2.45337e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09742e+02   -2.06255e+02   -5.66182e+01    4.56645e-06


DD  step 3089999  vol min/aver 0.634  load imb.: force  5.7%  pme mesh/force 0.634
           Step           Time
        3090000     6180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69372e+03    2.66796e+04    1.78413e+04    1.67020e+03   -4.17915e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22578e+03    1.55798e+05    6.11476e+05   -3.52448e+04   -4.51585e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45929e+04   -3.69930e+06    7.23896e+05   -2.97540e+06   -2.45255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10344e+02   -2.06810e+02    2.81618e+01    4.67024e-06


DD  step 3094999  vol min/aver 0.665  load imb.: force  4.0%  pme mesh/force 0.620
           Step           Time
        3095000     6190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65021e+03    2.65485e+04    1.81746e+04    1.68467e+03   -4.13744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15128e+03    1.55288e+05    6.13708e+05   -3.51694e+04   -4.52157e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47847e+04   -3.70288e+06    7.20632e+05   -2.98225e+06   -2.45165e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08945e+02   -2.05927e+02    1.17428e+01    4.51394e-06


DD  step 3099999  vol min/aver 0.621  load imb.: force  3.7%  pme mesh/force 0.621
           Step           Time
        3100000     6200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54373e+03    2.61730e+04    1.81925e+04    1.62688e+03   -4.15310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10472e+03    1.55497e+05    6.14384e+05   -3.52141e+04   -4.52316e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49851e+04   -3.70402e+06    7.20887e+05   -2.98314e+06   -2.45087e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09054e+02   -2.06451e+02    2.61909e+01    4.56052e-06


DD  step 3104999  vol min/aver 0.650  load imb.: force  3.8%  pme mesh/force 0.650
           Step           Time
        3105000     6210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39423e+03    2.66196e+04    1.80704e+04    1.65137e+03   -3.94077e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13207e+03    1.56218e+05    6.13419e+05   -3.51577e+04   -4.51637e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46810e+04   -3.69729e+06    7.22168e+05   -2.97512e+06   -2.44998e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09603e+02   -2.05790e+02    6.26003e+01    4.66824e-06

Writing checkpoint, step 3105100 at Tue Jan 31 11:55:39 2023



DD  step 3109999  vol min/aver 0.660  load imb.: force  3.9%  pme mesh/force 0.606
           Step           Time
        3110000     6220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64520e+03    2.66866e+04    1.81850e+04    1.73690e+03   -4.18195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05467e+03    1.56230e+05    6.14904e+05   -3.51932e+04   -4.51831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50865e+04   -3.69716e+06    7.23064e+05   -2.97409e+06   -2.44911e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09987e+02   -2.06206e+02    5.70692e+01    4.60406e-06


DD  step 3114999  vol min/aver 0.623  load imb.: force  3.7%  pme mesh/force 0.625
           Step           Time
        3115000     6230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34352e+03    2.68330e+04    1.83603e+04    1.69281e+03   -4.15156e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21652e+03    1.56759e+05    6.09664e+05   -3.50741e+04   -4.51685e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46305e+04   -3.70057e+06    7.22426e+05   -2.97815e+06   -2.44826e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09714e+02   -2.04814e+02   -9.17995e+01    4.54955e-06


DD  step 3119999  vol min/aver 0.602  load imb.: force  3.9%  pme mesh/force 0.613
           Step           Time
        3120000     6240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57671e+03    2.60227e+04    1.79193e+04    1.51133e+03   -4.11783e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16767e+03    1.56538e+05    6.15632e+05   -3.51899e+04   -4.52317e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46841e+04   -3.70243e+06    7.22389e+05   -2.98004e+06   -2.44740e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09698e+02   -2.06168e+02    1.03198e+01    4.48974e-06


DD  step 3124999  vol min/aver 0.643  load imb.: force  4.4%  pme mesh/force 0.619
           Step           Time
        3125000     6250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70626e+03    2.63759e+04    1.82613e+04    1.66819e+03   -4.13720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10803e+03    1.55807e+05    6.09600e+05   -3.51639e+04   -4.51355e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47153e+04   -3.69860e+06    7.24867e+05   -2.97374e+06   -2.44660e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10760e+02   -2.05863e+02   -7.70532e+01    4.51080e-06


DD  step 3129999  vol min/aver 0.619  load imb.: force  4.5%  pme mesh/force 0.626
           Step           Time
        3130000     6260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55080e+03    2.62900e+04    1.80961e+04    1.59165e+03   -4.12069e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13624e+03    1.56814e+05    6.10362e+05   -3.51172e+04   -4.51672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48618e+04   -3.70025e+06    7.24396e+05   -2.97586e+06   -2.44568e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10558e+02   -2.05317e+02   -8.77781e+01    4.53317e-06


DD  step 3134999  vol min/aver 0.645  load imb.: force  3.5%  pme mesh/force 0.609
           Step           Time
        3135000     6270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47431e+03    2.68251e+04    1.81210e+04    1.53225e+03   -4.15630e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99621e+03    1.55846e+05    6.10235e+05   -3.51770e+04   -4.51534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49048e+04   -3.69973e+06    7.23393e+05   -2.97634e+06   -2.44490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10128e+02   -2.06016e+02   -2.92614e+01    4.66697e-06


DD  step 3139999  vol min/aver 0.628  load imb.: force  3.7%  pme mesh/force 0.609
           Step           Time
        3140000     6280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39451e+03    2.67151e+04    1.82505e+04    1.63223e+03   -4.09123e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29197e+03    1.55851e+05    6.13386e+05   -3.51695e+04   -4.52059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49533e+04   -3.70138e+06    7.25504e+05   -2.97587e+06   -2.44402e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11033e+02   -2.05928e+02    6.59648e+01    4.70354e-06


DD  step 3144999  vol min/aver 0.613  load imb.: force  3.7%  pme mesh/force 0.626
           Step           Time
        3145000     6290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.06768e+03    2.63488e+04    1.77804e+04    1.60882e+03   -4.08445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19077e+03    1.56181e+05    6.14347e+05   -3.51922e+04   -4.52501e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48902e+04   -3.70587e+06    7.21537e+05   -2.98434e+06   -2.44317e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09333e+02   -2.06194e+02    2.41938e+01    4.62822e-06


DD  step 3149999  vol min/aver 0.597  load imb.: force  3.6%  pme mesh/force 0.640
           Step           Time
        3150000     6300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51112e+03    2.69318e+04    1.80866e+04    1.65337e+03   -4.11172e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29645e+03    1.56067e+05    6.08151e+05   -3.51464e+04   -4.50994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48816e+04   -3.69562e+06    7.23017e+05   -2.97260e+06   -2.44228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09967e+02   -2.05659e+02   -5.46018e+01    4.69213e-06


DD  step 3154999  vol min/aver 0.609  load imb.: force  5.5%  pme mesh/force 0.652
           Step           Time
        3155000     6310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52482e+03    2.63870e+04    1.79971e+04    1.64331e+03   -4.15637e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23658e+03    1.56693e+05    6.08912e+05   -3.51397e+04   -4.50997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49215e+04   -3.69495e+06    7.23702e+05   -2.97124e+06   -2.44146e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10261e+02   -2.05580e+02   -3.09626e+01    4.58292e-06


DD  step 3159999  vol min/aver 0.640  load imb.: force 10.0%  pme mesh/force 0.699
           Step           Time
        3160000     6320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46382e+03    2.62442e+04    1.80698e+04    1.60861e+03   -4.19627e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10195e+03    1.56211e+05    6.12624e+05   -3.51915e+04   -4.51892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46680e+04   -3.70131e+06    7.22155e+05   -2.97916e+06   -2.44060e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09597e+02   -2.06186e+02   -3.21291e+01    4.57498e-06


DD  step 3164999  vol min/aver 0.615  load imb.: force  3.7%  pme mesh/force 0.610
           Step           Time
        3165000     6330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43660e+03    2.66060e+04    1.79474e+04    1.56995e+03   -4.14060e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07704e+03    1.55960e+05    6.16316e+05   -3.51327e+04   -4.52121e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50916e+04   -3.69948e+06    7.21785e+05   -2.97769e+06   -2.43980e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09439e+02   -2.05498e+02    6.47435e+01    4.59335e-06


DD  step 3169999  vol min/aver 0.598  load imb.: force  5.2%  pme mesh/force 0.625
           Step           Time
        3170000     6340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63146e+03    2.64762e+04    1.81044e+04    1.58511e+03   -4.08726e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15206e+03    1.55829e+05    6.11631e+05   -3.51700e+04   -4.51849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48129e+04   -3.70152e+06    7.21147e+05   -2.98037e+06   -2.43894e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09165e+02   -2.05935e+02   -4.93720e+01    4.59831e-06


DD  step 3174999  vol min/aver 0.626  load imb.: force  3.5%  pme mesh/force 0.595
           Step           Time
        3175000     6350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62417e+03    2.60239e+04    1.82146e+04    1.62193e+03   -4.07861e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14690e+03    1.55647e+05    6.13302e+05   -3.51813e+04   -4.52420e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48802e+04   -3.70599e+06    7.20417e+05   -2.98558e+06   -2.43806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08852e+02   -2.06066e+02   -2.57533e+01    4.52253e-06


DD  step 3179999  vol min/aver 0.630  load imb.: force  4.1%  pme mesh/force 0.611
           Step           Time
        3180000     6360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55878e+03    2.63780e+04    1.82379e+04    1.63152e+03   -4.12501e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08251e+03    1.56127e+05    6.14728e+05   -3.51742e+04   -4.51992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47425e+04   -3.69973e+06    7.22971e+05   -2.97676e+06   -2.43723e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09947e+02   -2.05983e+02    4.67842e+01    4.70254e-06


DD  step 3184999  vol min/aver 0.660  load imb.: force  3.5%  pme mesh/force 0.618
           Step           Time
        3185000     6370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65949e+03    2.64973e+04    1.80159e+04    1.61779e+03   -4.09532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14901e+03    1.55926e+05    6.11207e+05   -3.52125e+04   -4.51371e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49017e+04   -3.69705e+06    7.24526e+05   -2.97252e+06   -2.43636e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10614e+02   -2.06432e+02    2.17820e+01    4.66992e-06


DD  step 3189999  vol min/aver 0.626  load imb.: force  3.2%  pme mesh/force 0.627
           Step           Time
        3190000     6380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75031e+03    2.72092e+04    1.80752e+04    1.60696e+03   -4.11851e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04679e+03    1.55513e+05    6.16450e+05   -3.51612e+04   -4.52090e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49801e+04   -3.69855e+06    7.24363e+05   -2.97419e+06   -2.43548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10544e+02   -2.05832e+02    1.02035e+02    4.66388e-06


DD  step 3194999  vol min/aver 0.639  load imb.: force  4.9%  pme mesh/force 0.640
           Step           Time
        3195000     6390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45725e+03    2.65456e+04    1.82454e+04    1.57552e+03   -4.16396e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14693e+03    1.55940e+05    6.11741e+05   -3.51321e+04   -4.51469e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48200e+04   -3.69752e+06    7.23704e+05   -2.97382e+06   -2.43469e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10262e+02   -2.05492e+02   -4.76176e+00    4.72880e-06


DD  step 3199999  vol min/aver 0.645  load imb.: force  5.8%  pme mesh/force 0.640
           Step           Time
        3200000     6400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76113e+03    2.63374e+04    1.82679e+04    1.53987e+03   -4.14494e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03146e+03    1.55913e+05    6.14582e+05   -3.51767e+04   -4.52166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50055e+04   -3.70155e+06    7.22934e+05   -2.97861e+06   -2.43378e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09932e+02   -2.06013e+02    1.49590e+01    4.68173e-06


DD  step 3204999  vol min/aver 0.637  load imb.: force  4.0%  pme mesh/force 0.624
           Step           Time
        3205000     6410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70736e+03    2.68547e+04    1.81809e+04    1.55933e+03   -4.12139e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13572e+03    1.55932e+05    6.16961e+05   -3.51480e+04   -4.52142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52382e+04   -3.69812e+06    7.26614e+05   -2.97151e+06   -2.43293e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11509e+02   -2.05677e+02    7.02411e+01    4.66548e-06


DD  step 3209999  vol min/aver 0.639  load imb.: force  3.6%  pme mesh/force 0.628
           Step           Time
        3210000     6420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48715e+03    2.62783e+04    1.81025e+04    1.66543e+03   -4.08360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02112e+03    1.56425e+05    6.14132e+05   -3.52132e+04   -4.52272e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50576e+04   -3.70285e+06    7.24864e+05   -2.97799e+06   -2.43212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10759e+02   -2.06440e+02    2.55383e+01    4.63852e-06


DD  step 3214999  vol min/aver 0.638  load imb.: force  4.1%  pme mesh/force 0.623
           Step           Time
        3215000     6430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61376e+03    2.66082e+04    1.81260e+04    1.65265e+03   -4.14497e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12674e+03    1.56256e+05    6.09853e+05   -3.52182e+04   -4.51641e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47109e+04   -3.70082e+06    7.23420e+05   -2.97740e+06   -2.43123e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10140e+02   -2.06498e+02   -5.37923e+01    4.54951e-06


DD  step 3219999  vol min/aver 0.638  load imb.: force  4.7%  pme mesh/force 0.615
           Step           Time
        3220000     6440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28114e+03    2.62348e+04    1.82199e+04    1.53817e+03   -3.99332e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24049e+03    1.56238e+05    6.15314e+05   -3.51862e+04   -4.52833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45549e+04   -3.70789e+06    7.26150e+05   -2.98174e+06   -2.43047e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11310e+02   -2.06124e+02   -5.73582e+00    4.53873e-06


DD  step 3224999  vol min/aver 0.638  load imb.: force  3.5%  pme mesh/force 0.615
           Step           Time
        3225000     6450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54343e+03    2.63183e+04    1.82032e+04    1.70005e+03   -4.05205e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07534e+03    1.55987e+05    6.11127e+05   -3.51792e+04   -4.51763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48852e+04   -3.70103e+06    7.22723e+05   -2.97830e+06   -2.42950e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09841e+02   -2.06042e+02   -3.36221e+01    4.67806e-06


DD  step 3229999  vol min/aver 0.600  load imb.: force  4.1%  pme mesh/force 0.637
           Step           Time
        3230000     6460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63783e+03    2.69628e+04    1.81216e+04    1.56177e+03   -4.16785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16307e+03    1.56660e+05    6.10635e+05   -3.51332e+04   -4.51363e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50961e+04   -3.69609e+06    7.27818e+05   -2.96828e+06   -2.42868e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12026e+02   -2.05504e+02   -1.35777e+01    4.72600e-06


DD  step 3234999  vol min/aver 0.582  load imb.: force  3.6%  pme mesh/force 0.620
           Step           Time
        3235000     6470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.86226e+03    2.66302e+04    1.81098e+04    1.71289e+03   -4.09005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07939e+03    1.55862e+05    6.11378e+05   -3.51570e+04   -4.51527e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51233e+04   -3.69776e+06    7.22868e+05   -2.97490e+06   -2.42785e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09903e+02   -2.05782e+02   -3.04089e+01    4.58312e-06


DD  step 3239999  vol min/aver 0.608  load imb.: force  4.1%  pme mesh/force 0.627
           Step           Time
        3240000     6480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32437e+03    2.61614e+04    1.82134e+04    1.56558e+03   -4.07125e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18291e+03    1.56175e+05    6.10168e+05   -3.51993e+04   -4.51904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50483e+04   -3.70347e+06    7.23964e+05   -2.97950e+06   -2.42703e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10373e+02   -2.06277e+02   -4.27645e+01    4.58951e-06


DD  step 3244999  vol min/aver 0.591  load imb.: force  3.5%  pme mesh/force 0.616
           Step           Time
        3245000     6490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64504e+03    2.66319e+04    1.80742e+04    1.58583e+03   -3.95590e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07441e+03    1.56048e+05    6.09582e+05   -3.51938e+04   -4.51450e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50084e+04   -3.69900e+06    7.25576e+05   -2.97343e+06   -2.42617e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11064e+02   -2.06212e+02   -5.15409e+01    4.62576e-06


DD  step 3249999  vol min/aver 0.617  load imb.: force  4.3%  pme mesh/force 0.624
           Step           Time
        3250000     6500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49697e+03    2.66028e+04    1.80737e+04    1.68668e+03   -4.15977e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15184e+03    1.55910e+05    6.09396e+05   -3.51645e+04   -4.51339e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47053e+04   -3.69869e+06    7.23482e+05   -2.97521e+06   -2.42525e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10166e+02   -2.05870e+02   -7.17870e+01    4.56624e-06


DD  step 3254999  vol min/aver 0.600  load imb.: force  6.7%  pme mesh/force 0.654
           Step           Time
        3255000     6510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61195e+03    2.65399e+04    1.81768e+04    1.65619e+03   -4.11233e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12855e+03    1.56321e+05    6.11342e+05   -3.51515e+04   -4.51544e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44968e+04   -3.69843e+06    7.25045e+05   -2.97339e+06   -2.42445e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10836e+02   -2.05718e+02   -2.62049e+01    4.51922e-06


DD  step 3259999  vol min/aver 0.625  load imb.: force  4.4%  pme mesh/force 0.614
           Step           Time
        3260000     6520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46706e+03    2.65141e+04    1.81282e+04    1.55885e+03   -4.02675e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21521e+03    1.55954e+05    6.15185e+05   -3.52087e+04   -4.52450e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47991e+04   -3.70392e+06    7.23948e+05   -2.97997e+06   -2.42359e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10366e+02   -2.06387e+02    4.60280e+01    4.67304e-06


DD  step 3264999  vol min/aver 0.631  load imb.: force  5.1%  pme mesh/force 0.632
           Step           Time
        3265000     6530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36149e+03    2.65837e+04    1.80479e+04    1.65950e+03   -4.16495e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18030e+03    1.56414e+05    6.09850e+05   -3.51645e+04   -4.51605e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50420e+04   -3.70024e+06    7.23790e+05   -2.97645e+06   -2.42275e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10299e+02   -2.05870e+02   -4.16976e+01    4.73194e-06


DD  step 3269999  vol min/aver 0.636  load imb.: force  3.4%  pme mesh/force 0.616
           Step           Time
        3270000     6540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32588e+03    2.64098e+04    1.79579e+04    1.59740e+03   -4.00784e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95164e+03    1.55914e+05    6.10445e+05   -3.51861e+04   -4.51659e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48894e+04   -3.70130e+06    7.21604e+05   -2.97969e+06   -2.42191e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09361e+02   -2.06123e+02   -7.70983e+01    4.67104e-06


DD  step 3274999  vol min/aver 0.632  load imb.: force  2.8%  pme mesh/force 0.616
           Step           Time
        3275000     6550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17047e+03    2.62892e+04    1.81070e+04    1.52733e+03   -4.14208e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09825e+03    1.55905e+05    6.17140e+05   -3.51389e+04   -4.52581e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48506e+04   -3.70400e+06    7.22625e+05   -2.98138e+06   -2.42108e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09799e+02   -2.05571e+02    5.91411e+01    4.59650e-06


DD  step 3279999  vol min/aver 0.633  load imb.: force  3.4%  pme mesh/force 0.618
           Step           Time
        3280000     6560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.81421e+03    2.66590e+04    1.80038e+04    1.65452e+03   -4.01869e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00442e+03    1.55990e+05    6.11326e+05   -3.51624e+04   -4.51397e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48118e+04   -3.69689e+06    7.21496e+05   -2.97540e+06   -2.42020e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09315e+02   -2.05845e+02   -3.70061e+01    4.57446e-06


DD  step 3284999  vol min/aver 0.607  load imb.: force  4.2%  pme mesh/force 0.614
           Step           Time
        3285000     6570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49646e+03    2.64410e+04    1.83138e+04    1.60480e+03   -4.11869e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04945e+03    1.56568e+05    6.11517e+05   -3.51880e+04   -4.51728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49781e+04   -3.69962e+06    7.24407e+05   -2.97521e+06   -2.41935e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10563e+02   -2.06145e+02    6.08871e+00    4.62961e-06


DD  step 3289999  vol min/aver 0.629  load imb.: force  4.3%  pme mesh/force 0.606
           Step           Time
        3290000     6580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71390e+03    2.66948e+04    1.80697e+04    1.59752e+03   -4.10158e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08155e+03    1.56244e+05    6.13858e+05   -3.52156e+04   -4.51996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49092e+04   -3.70011e+06    7.22624e+05   -2.97748e+06   -2.41844e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09799e+02   -2.06468e+02    8.45854e+00    4.62547e-06


DD  step 3294999  vol min/aver 0.609  load imb.: force  4.8%  pme mesh/force 0.616
           Step           Time
        3295000     6590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61537e+03    2.60057e+04    1.82933e+04    1.65180e+03   -4.13871e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12524e+03    1.56296e+05    6.18741e+05   -3.51896e+04   -4.52764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47322e+04   -3.70350e+06    7.21914e+05   -2.98159e+06   -2.41763e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09494e+02   -2.06164e+02    8.11126e+01    4.63618e-06


DD  step 3299999  vol min/aver 0.644  load imb.: force  6.6%  pme mesh/force 0.651
           Step           Time
        3300000     6600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.88196e+03    2.66009e+04    1.78847e+04    1.52417e+03   -4.10407e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23611e+03    1.55778e+05    6.12257e+05   -3.51583e+04   -4.51631e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49431e+04   -3.69847e+06    7.21508e+05   -2.97696e+06   -2.41675e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09320e+02   -2.05797e+02    4.55988e+00    4.63989e-06


DD  step 3304999  vol min/aver 0.612  load imb.: force  3.5%  pme mesh/force 0.622
           Step           Time
        3305000     6610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34365e+03    2.65729e+04    1.81246e+04    1.67341e+03   -4.18110e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03758e+03    1.56834e+05    6.10527e+05   -3.51387e+04   -4.51669e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47220e+04   -3.70018e+06    7.23424e+05   -2.97675e+06   -2.41594e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10142e+02   -2.05569e+02   -4.73036e+01    4.63108e-06


DD  step 3309999  vol min/aver 0.641  load imb.: force  3.6%  pme mesh/force 0.616
           Step           Time
        3310000     6620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.83311e+03    2.68309e+04    1.82652e+04    1.56745e+03   -4.08498e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00859e+03    1.55800e+05    6.12613e+05   -3.51459e+04   -4.51593e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47352e+04   -3.69751e+06    7.22928e+05   -2.97458e+06   -2.41509e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09929e+02   -2.05653e+02    2.50679e+00    4.62616e-06


DD  step 3314999  vol min/aver 0.652  load imb.: force  4.5%  pme mesh/force 0.619
           Step           Time
        3315000     6630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56395e+03    2.71651e+04    1.78181e+04    1.60307e+03   -4.18291e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98400e+03    1.56556e+05    6.12765e+05   -3.52018e+04   -4.51908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49546e+04   -3.70005e+06    7.23970e+05   -2.97608e+06   -2.41422e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10376e+02   -2.06307e+02   -4.67697e+00    4.53791e-06


DD  step 3319999  vol min/aver 0.651  load imb.: force  3.9%  pme mesh/force 0.608
           Step           Time
        3320000     6640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40965e+03    2.66617e+04    1.80940e+04    1.62795e+03   -4.16685e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26180e+03    1.56377e+05    6.09206e+05   -3.51354e+04   -4.51501e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48086e+04   -3.69987e+06    7.22747e+05   -2.97712e+06   -2.41344e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09851e+02   -2.05530e+02   -7.06957e+01    4.65951e-06


DD  step 3324999  vol min/aver 0.609  load imb.: force  4.1%  pme mesh/force 0.622
           Step           Time
        3325000     6650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73728e+03    2.60710e+04    1.83824e+04    1.59279e+03   -4.18718e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13456e+03    1.55886e+05    6.07628e+05   -3.51101e+04   -4.51138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45900e+04   -3.69865e+06    7.23754e+05   -2.97490e+06   -2.41260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10283e+02   -2.05234e+02   -1.26588e+02    4.63816e-06


DD  step 3329999  vol min/aver 0.624  load imb.: force  4.6%  pme mesh/force 0.625
           Step           Time
        3330000     6660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.84909e+03    2.63193e+04    1.81804e+04    1.56190e+03   -4.03071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01270e+03    1.57071e+05    6.11968e+05   -3.51582e+04   -4.51660e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50988e+04   -3.69772e+06    7.23490e+05   -2.97423e+06   -2.41169e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10170e+02   -2.05797e+02   -5.16481e+00    4.65361e-06


DD  step 3334999  vol min/aver 0.616  load imb.: force  3.3%  pme mesh/force 0.624
           Step           Time
        3335000     6670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74777e+03    2.65979e+04    1.80372e+04    1.57276e+03   -4.01032e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15469e+03    1.56293e+05    6.14236e+05   -3.52222e+04   -4.52218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47550e+04   -3.70202e+06    7.21365e+05   -2.98065e+06   -2.41083e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09259e+02   -2.06546e+02    6.93146e+00    4.63756e-06


DD  step 3339999  vol min/aver 0.614  load imb.: force  5.7%  pme mesh/force 0.645
           Step           Time
        3340000     6680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45888e+03    2.64027e+04    1.78342e+04    1.65734e+03   -4.01071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20574e+03    1.55990e+05    6.11662e+05   -3.51710e+04   -4.51923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50792e+04   -3.70212e+06    7.23371e+05   -2.97875e+06   -2.41004e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10119e+02   -2.05946e+02   -2.62197e+01    4.57826e-06

Writing checkpoint, step 3343800 at Tue Jan 31 12:10:39 2023



DD  step 3344999  vol min/aver 0.615  load imb.: force  4.2%  pme mesh/force 0.611
           Step           Time
        3345000     6690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69819e+03    2.68909e+04    1.80273e+04    1.64806e+03   -4.04656e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06341e+03    1.55842e+05    6.12031e+05   -3.51711e+04   -4.51941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47882e+04   -3.70164e+06    7.24760e+05   -2.97688e+06   -2.40915e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10714e+02   -2.05948e+02   -2.91764e+01    4.52210e-06


DD  step 3349999  vol min/aver 0.603  load imb.: force  5.4%  pme mesh/force 0.631
           Step           Time
        3350000     6700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36219e+03    2.68244e+04    1.81615e+04    1.51227e+03   -4.08650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09911e+03    1.56438e+05    6.13258e+05   -3.52355e+04   -4.52148e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46302e+04   -3.70252e+06    7.22177e+05   -2.98034e+06   -2.40832e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09607e+02   -2.06701e+02    2.55358e+01    4.56293e-06


DD  step 3354999  vol min/aver 0.597  load imb.: force  3.8%  pme mesh/force 0.645
           Step           Time
        3355000     6710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71143e+03    2.62046e+04    1.81961e+04    1.55884e+03   -4.15413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17102e+03    1.55728e+05    6.11386e+05   -3.50850e+04   -4.51246e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51565e+04   -3.69559e+06    7.23063e+05   -2.97253e+06   -2.40751e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09987e+02   -2.04941e+02   -6.13053e+01    4.60754e-06


DD  step 3359999  vol min/aver 0.610  load imb.: force  4.5%  pme mesh/force 0.616
           Step           Time
        3360000     6720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46936e+03    2.63362e+04    1.81637e+04    1.57781e+03   -4.09598e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17936e+03    1.55996e+05    6.16809e+05   -3.51843e+04   -4.52478e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48601e+04   -3.70267e+06    7.21304e+05   -2.98136e+06   -2.40662e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09233e+02   -2.06102e+02    4.61914e+01    4.59161e-06


DD  step 3364999  vol min/aver 0.606  load imb.: force  5.7%  pme mesh/force 0.654
           Step           Time
        3365000     6730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61563e+03    2.64373e+04    1.81214e+04    1.66272e+03   -4.16588e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07248e+03    1.56047e+05    6.12499e+05   -3.52250e+04   -4.51971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49162e+04   -3.70173e+06    7.22545e+05   -2.97919e+06   -2.40576e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09765e+02   -2.06578e+02   -4.14150e+01    4.67991e-06


DD  step 3369999  vol min/aver 0.602  load imb.: force  3.7%  pme mesh/force 0.638
           Step           Time
        3370000     6740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62557e+03    2.65417e+04    1.80760e+04    1.59374e+03   -4.09865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16793e+03    1.55867e+05    6.10869e+05   -3.51784e+04   -4.51623e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49803e+04   -3.69978e+06    7.20092e+05   -2.97969e+06   -2.40489e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08713e+02   -2.06033e+02   -2.11835e+01    4.54038e-06


DD  step 3374999  vol min/aver 0.568  load imb.: force  3.6%  pme mesh/force 0.622
           Step           Time
        3375000     6750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.81654e+03    2.63160e+04    1.81826e+04    1.53889e+03   -4.14945e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04251e+03    1.55970e+05    6.14318e+05   -3.52156e+04   -4.52203e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48958e+04   -3.70231e+06    7.20406e+05   -2.98191e+06   -2.40401e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08848e+02   -2.06468e+02   -3.33900e+01    4.45822e-06


DD  step 3379999  vol min/aver 0.577  load imb.: force  4.8%  pme mesh/force 0.621
           Step           Time
        3380000     6760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78793e+03    2.66401e+04    1.78548e+04    1.60709e+03   -4.04975e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15305e+03    1.56400e+05    6.10730e+05   -3.51287e+04   -4.51318e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48428e+04   -3.69634e+06    7.22948e+05   -2.97340e+06   -2.40324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09938e+02   -2.05452e+02   -2.02946e+01    4.69911e-06


DD  step 3384999  vol min/aver 0.611  load imb.: force  5.1%  pme mesh/force 0.632
           Step           Time
        3385000     6770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.82758e+03    2.60212e+04    1.80307e+04    1.54980e+03   -4.24116e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11720e+03    1.55607e+05    6.18560e+05   -3.51871e+04   -4.52683e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49045e+04   -3.70364e+06    7.20833e+05   -2.98281e+06   -2.40234e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09031e+02   -2.06135e+02    7.22287e+01    4.67225e-06


DD  step 3389999  vol min/aver 0.614  load imb.: force  6.0%  pme mesh/force 0.676
           Step           Time
        3390000     6780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77795e+03    2.62905e+04    1.83280e+04    1.63433e+03   -4.14200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06390e+03    1.55804e+05    6.12913e+05   -3.51824e+04   -4.51882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47729e+04   -3.70056e+06    7.21436e+05   -2.97912e+06   -2.40149e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09289e+02   -2.06079e+02   -1.25798e+01    4.61461e-06


DD  step 3394999  vol min/aver 0.604  load imb.: force  4.2%  pme mesh/force 0.623
           Step           Time
        3395000     6790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63203e+03    2.62491e+04    1.82588e+04    1.60898e+03   -4.13923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08071e+03    1.56003e+05    6.12545e+05   -3.51132e+04   -4.51627e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49842e+04   -3.69816e+06    7.23927e+05   -2.97423e+06   -2.40070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10357e+02   -2.05270e+02   -2.03492e+01    4.52786e-06


DD  step 3399999  vol min/aver 0.615  load imb.: force  4.0%  pme mesh/force 0.626
           Step           Time
        3400000     6800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73932e+03    2.66024e+04    1.81300e+04    1.63024e+03   -4.06095e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18389e+03    1.56158e+05    6.10857e+05   -3.52046e+04   -4.51659e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48136e+04   -3.69974e+06    7.23328e+05   -2.97641e+06   -2.39981e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10101e+02   -2.06340e+02   -2.77607e+01    4.54317e-06


DD  step 3404999  vol min/aver 0.604  load imb.: force  5.3%  pme mesh/force 0.639
           Step           Time
        3405000     6810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69636e+03    2.64878e+04    1.79800e+04    1.68904e+03   -4.11541e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11224e+03    1.55351e+05    6.09484e+05   -3.51955e+04   -4.51221e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50374e+04   -3.69769e+06    7.23038e+05   -2.97465e+06   -2.39898e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09976e+02   -2.06233e+02   -3.60575e+01    4.69203e-06


DD  step 3409999  vol min/aver 0.623  load imb.: force  3.1%  pme mesh/force 0.611
           Step           Time
        3410000     6820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67701e+03    2.65859e+04    1.81517e+04    1.75817e+03   -4.15318e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.31978e+03    1.55888e+05    6.10066e+05   -3.51423e+04   -4.51561e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48654e+04   -3.69959e+06    7.23663e+05   -2.97593e+06   -2.39810e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10244e+02   -2.05611e+02   -4.49061e+01    4.61431e-06


DD  step 3414999  vol min/aver 0.632  load imb.: force  3.8%  pme mesh/force 0.609
           Step           Time
        3415000     6830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71523e+03    2.68679e+04    1.80589e+04    1.64444e+03   -4.16145e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10244e+03    1.55664e+05    6.16132e+05   -3.51940e+04   -4.52247e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47121e+04   -3.70093e+06    7.24540e+05   -2.97639e+06   -2.39726e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10620e+02   -2.06215e+02    5.72555e+01    4.73401e-06


DD  step 3419999  vol min/aver 0.602  load imb.: force  4.2%  pme mesh/force 0.635
           Step           Time
        3420000     6840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43919e+03    2.66651e+04    1.80795e+04    1.75565e+03   -3.99104e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12485e+03    1.56037e+05    6.12213e+05   -3.52123e+04   -4.51919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49102e+04   -3.70117e+06    7.22609e+05   -2.97856e+06   -2.39639e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09792e+02   -2.06429e+02    1.52515e+01    4.55547e-06


DD  step 3424999  vol min/aver 0.620  load imb.: force  3.8%  pme mesh/force 0.627
           Step           Time
        3425000     6850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52886e+03    2.68559e+04    1.79014e+04    1.62213e+03   -4.08128e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18379e+03    1.55976e+05    6.07793e+05   -3.51461e+04   -4.51037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49122e+04   -3.69682e+06    7.23777e+05   -2.97305e+06   -2.39555e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10293e+02   -2.05655e+02   -7.42884e+01    4.57755e-06


DD  step 3429999  vol min/aver 0.621  load imb.: force  4.1%  pme mesh/force 0.627
           Step           Time
        3430000     6860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60887e+03    2.62771e+04    1.81583e+04    1.68500e+03   -4.07665e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14767e+03    1.56180e+05    6.12234e+05   -3.51872e+04   -4.51717e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47823e+04   -3.69936e+06    7.23426e+05   -2.97593e+06   -2.39474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10142e+02   -2.06136e+02    2.52328e+01    4.64293e-06


DD  step 3434999  vol min/aver 0.620  load imb.: force  3.2%  pme mesh/force 0.613
           Step           Time
        3435000     6870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75279e+03    2.66631e+04    1.83288e+04    1.60246e+03   -4.02988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92141e+03    1.55958e+05    6.14664e+05   -3.51415e+04   -4.52117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47405e+04   -3.70071e+06    7.24094e+05   -2.97662e+06   -2.39386e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10429e+02   -2.05602e+02   -2.27345e+01    4.64575e-06


DD  step 3439999  vol min/aver 0.626  load imb.: force  6.6%  pme mesh/force 0.650
           Step           Time
        3440000     6880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70279e+03    2.63762e+04    1.82874e+04    1.59124e+03   -4.18540e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15806e+03    1.55758e+05    6.11479e+05   -3.51475e+04   -4.51680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46160e+04   -3.70017e+06    7.24100e+05   -2.97607e+06   -2.39302e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10431e+02   -2.05671e+02   -1.09204e+01    4.62847e-06


DD  step 3444999  vol min/aver 0.610  load imb.: force  3.5%  pme mesh/force 0.615
           Step           Time
        3445000     6890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45805e+03    2.65372e+04    1.79426e+04    1.65433e+03   -3.93915e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13932e+03    1.56585e+05    6.15426e+05   -3.51730e+04   -4.52160e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51256e+04   -3.69985e+06    7.21852e+05   -2.97799e+06   -2.39209e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09468e+02   -2.05970e+02    6.51011e+01    4.52023e-06


DD  step 3449999  vol min/aver 0.580  load imb.: force  4.4%  pme mesh/force 0.610
           Step           Time
        3450000     6900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40084e+03    2.67540e+04    1.82873e+04    1.63558e+03   -4.09211e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16932e+03    1.56067e+05    6.12510e+05   -3.51433e+04   -4.51966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49813e+04   -3.70109e+06    7.21263e+05   -2.97983e+06   -2.39131e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09215e+02   -2.05622e+02   -2.21274e+01    4.61365e-06


DD  step 3454999  vol min/aver 0.564  load imb.: force  4.4%  pme mesh/force 0.620
           Step           Time
        3455000     6910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72832e+03    2.67204e+04    1.82296e+04    1.68084e+03   -4.04540e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01708e+03    1.55820e+05    6.04206e+05   -3.50648e+04   -4.50599e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45747e+04   -3.69613e+06    7.23859e+05   -2.97227e+06   -2.39051e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10328e+02   -2.04705e+02   -1.53214e+02    4.47935e-06


DD  step 3459999  vol min/aver 0.613  load imb.: force  3.3%  pme mesh/force 0.619
           Step           Time
        3460000     6920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55905e+03    2.69950e+04    1.81988e+04    1.56662e+03   -4.07891e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05619e+03    1.56022e+05    6.13153e+05   -3.51246e+04   -4.51863e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51923e+04   -3.69909e+06    7.23933e+05   -2.97516e+06   -2.38957e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10360e+02   -2.05403e+02   -3.52909e+01    4.62170e-06


DD  step 3464999  vol min/aver 0.584  load imb.: force  3.4%  pme mesh/force 0.612
           Step           Time
        3465000     6930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44901e+03    2.69308e+04    1.81680e+04    1.66584e+03   -4.18611e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10218e+03    1.55891e+05    6.13475e+05   -3.51639e+04   -4.51740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49762e+04   -3.69809e+06    7.22668e+05   -2.97542e+06   -2.38873e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09818e+02   -2.05863e+02    5.31517e+01    4.60026e-06


DD  step 3469999  vol min/aver 0.608  load imb.: force  3.9%  pme mesh/force 0.609
           Step           Time
        3470000     6940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69700e+03    2.65189e+04    1.80826e+04    1.63220e+03   -4.10173e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18214e+03    1.56319e+05    6.15150e+05   -3.51630e+04   -4.52174e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46466e+04   -3.70077e+06    7.23621e+05   -2.97715e+06   -2.38790e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10226e+02   -2.05852e+02    4.66030e+01    4.65052e-06


DD  step 3474999  vol min/aver 0.647  load imb.: force  3.4%  pme mesh/force 0.622
           Step           Time
        3475000     6950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.92734e+03    2.62422e+04    1.81405e+04    1.61677e+03   -4.03519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18986e+03    1.55712e+05    6.11604e+05   -3.51789e+04   -4.51443e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51188e+04   -3.69709e+06    7.23676e+05   -2.97341e+06   -2.38705e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10250e+02   -2.06039e+02   -2.03006e+01    4.71009e-06


DD  step 3479999  vol min/aver 0.613  load imb.: force  6.5%  pme mesh/force 0.644
           Step           Time
        3480000     6960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47336e+03    2.65523e+04    1.80825e+04    1.55247e+03   -4.05137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11219e+03    1.56131e+05    6.11920e+05   -3.51928e+04   -4.51662e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47440e+04   -3.69930e+06    7.22809e+05   -2.97649e+06   -2.38620e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09878e+02   -2.06201e+02    3.41182e+01    4.65523e-06


DD  step 3484999  vol min/aver 0.624  load imb.: force  4.6%  pme mesh/force 0.614
           Step           Time
        3485000     6970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64092e+03    2.64627e+04    1.82112e+04    1.57059e+03   -4.05568e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08616e+03    1.55770e+05    6.12440e+05   -3.51274e+04   -4.51769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50849e+04   -3.69961e+06    7.23985e+05   -2.97562e+06   -2.38536e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10382e+02   -2.05437e+02   -3.16237e+01    4.60283e-06


DD  step 3489999  vol min/aver 0.616  load imb.: force  4.1%  pme mesh/force 0.616
           Step           Time
        3490000     6980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57363e+03    2.64079e+04    1.80163e+04    1.59413e+03   -3.97819e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24258e+03    1.55418e+05    6.14525e+05   -3.52198e+04   -4.52065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46786e+04   -3.70139e+06    7.24133e+05   -2.97726e+06   -2.38450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10446e+02   -2.06518e+02    5.99335e+01    4.56917e-06


DD  step 3494999  vol min/aver 0.635  load imb.: force  3.7%  pme mesh/force 0.620
           Step           Time
        3495000     6990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60218e+03    2.64053e+04    1.80590e+04    1.65938e+03   -4.03311e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13229e+03    1.56370e+05    6.14821e+05   -3.51775e+04   -4.52222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49484e+04   -3.70144e+06    7.23415e+05   -2.97802e+06   -2.38361e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10138e+02   -2.06022e+02    3.12535e+01    4.52675e-06


DD  step 3499999  vol min/aver 0.629  load imb.: force  3.3%  pme mesh/force 0.630
           Step           Time
        3500000     7000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46213e+03    2.61989e+04    1.80695e+04    1.62415e+03   -4.15975e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26523e+03    1.56335e+05    6.10277e+05   -3.51613e+04   -4.51626e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49007e+04   -3.70045e+06    7.22022e+05   -2.97843e+06   -2.38277e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09541e+02   -2.05833e+02   -2.31301e+01    4.63487e-06


DD  step 3504999  vol min/aver 0.582  load imb.: force  3.9%  pme mesh/force 0.637
           Step           Time
        3505000     7010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35104e+03    2.62853e+04    1.79863e+04    1.65760e+03   -4.07136e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04698e+03    1.55695e+05    6.09616e+05   -3.51986e+04   -4.51665e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47952e+04   -3.70249e+06    7.21648e+05   -2.98084e+06   -2.38193e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09380e+02   -2.06269e+02   -4.58797e+01    4.58638e-06


DD  step 3509999  vol min/aver 0.620  load imb.: force  4.1%  pme mesh/force 0.617
           Step           Time
        3510000     7020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50366e+03    2.69339e+04    1.81194e+04    1.65732e+03   -4.01733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03634e+03    1.55349e+05    6.11073e+05   -3.51159e+04   -4.51696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46895e+04   -3.70073e+06    7.23836e+05   -2.97689e+06   -2.38115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10319e+02   -2.05303e+02   -5.60274e+01    4.77109e-06


DD  step 3514999  vol min/aver 0.587  load imb.: force  4.0%  pme mesh/force 0.627
           Step           Time
        3515000     7030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51335e+03    2.62370e+04    1.77710e+04    1.61353e+03   -4.04851e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16304e+03    1.55954e+05    6.11821e+05   -3.51992e+04   -4.51811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48552e+04   -3.70143e+06    7.24449e+05   -2.97698e+06   -2.38026e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10581e+02   -2.06276e+02   -1.85998e+01    4.51449e-06


DD  step 3519999  vol min/aver 0.610  load imb.: force  3.4%  pme mesh/force 0.621
           Step           Time
        3520000     7040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42271e+03    2.67242e+04    1.81557e+04    1.62859e+03   -4.14631e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12557e+03    1.56346e+05    6.12779e+05   -3.51666e+04   -4.51979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47249e+04   -3.70119e+06    7.26247e+05   -2.97495e+06   -2.37945e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11352e+02   -2.05894e+02    2.06985e+01    4.67810e-06


DD  step 3524999  vol min/aver 0.593  load imb.: force  5.2%  pme mesh/force 0.647
           Step           Time
        3525000     7050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63850e+03    2.66732e+04    1.81415e+04    1.60262e+03   -4.12226e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21338e+03    1.56046e+05    6.09101e+05   -3.51747e+04   -4.51241e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48699e+04   -3.69742e+06    7.22977e+05   -2.97445e+06   -2.37854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09950e+02   -2.05989e+02   -3.28286e+01    4.54734e-06


DD  step 3529999  vol min/aver 0.633  load imb.: force  4.6%  pme mesh/force 0.624
           Step           Time
        3530000     7060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63706e+03    2.64072e+04    1.83521e+04    1.56004e+03   -4.17187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17909e+03    1.56234e+05    6.12858e+05   -3.51635e+04   -4.51621e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48829e+04   -3.69743e+06    7.23606e+05   -2.97383e+06   -2.37768e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10220e+02   -2.05858e+02    4.09977e+01    4.58691e-06


DD  step 3534999  vol min/aver 0.628  load imb.: force  4.2%  pme mesh/force 0.625
           Step           Time
        3535000     7070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66425e+03    2.64417e+04    1.83235e+04    1.74699e+03   -4.15086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24030e+03    1.56467e+05    6.13254e+05   -3.51948e+04   -4.51910e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50307e+04   -3.69927e+06    7.24893e+05   -2.97438e+06   -2.37681e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10771e+02   -2.06225e+02    3.97126e+01    4.67160e-06


DD  step 3539999  vol min/aver 0.615  load imb.: force  4.2%  pme mesh/force 0.612
           Step           Time
        3540000     7080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73787e+03    2.67687e+04    1.80279e+04    1.52113e+03   -4.23227e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02189e+03    1.55138e+05    6.12069e+05   -3.51814e+04   -4.51708e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48540e+04   -3.70036e+06    7.22850e+05   -2.97751e+06   -2.37601e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09895e+02   -2.06068e+02   -5.17468e+01    4.60413e-06


DD  step 3544999  vol min/aver 0.604  load imb.: force  4.3%  pme mesh/force 0.611
           Step           Time
        3545000     7090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64662e+03    2.63513e+04    1.81380e+04    1.50164e+03   -4.14052e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10644e+03    1.55819e+05    6.14409e+05   -3.51781e+04   -4.52326e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49028e+04   -3.70371e+06    7.25279e+05   -2.97843e+06   -2.37518e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10937e+02   -2.06029e+02    3.39015e+01    4.66489e-06


DD  step 3549999  vol min/aver 0.587  load imb.: force  3.9%  pme mesh/force 0.637
           Step           Time
        3550000     7100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59110e+03    2.64183e+04    1.81240e+04    1.57531e+03   -4.20152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09037e+03    1.55918e+05    6.11579e+05   -3.51348e+04   -4.52027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47132e+04   -3.70360e+06    7.22985e+05   -2.98062e+06   -2.37433e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09953e+02   -2.05523e+02   -5.57959e+01    4.59678e-06


DD  step 3554999  vol min/aver 0.589  load imb.: force  4.9%  pme mesh/force 0.643
           Step           Time
        3555000     7110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78564e+03    2.63774e+04    1.82909e+04    1.64081e+03   -4.22016e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10546e+03    1.56063e+05    6.11552e+05   -3.51871e+04   -4.51799e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48288e+04   -3.70076e+06    7.22228e+05   -2.97853e+06   -2.37344e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09629e+02   -2.06135e+02   -2.50516e+01    4.58639e-06


DD  step 3559999  vol min/aver 0.636  load imb.: force  3.9%  pme mesh/force 0.631
           Step           Time
        3560000     7120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36432e+03    2.66478e+04    1.80543e+04    1.61669e+03   -4.12970e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20961e+03    1.55615e+05    6.11388e+05   -3.52077e+04   -4.51628e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49463e+04   -3.69977e+06    7.23487e+05   -2.97629e+06   -2.37262e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10169e+02   -2.06375e+02    1.30562e+01    4.60894e-06


DD  step 3564999  vol min/aver 0.586  load imb.: force  4.6%  pme mesh/force 0.616
           Step           Time
        3565000     7130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55277e+03    2.66578e+04    1.81022e+04    1.55330e+03   -4.17551e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98554e+03    1.56022e+05    6.14168e+05   -3.52535e+04   -4.52135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49191e+04   -3.70182e+06    7.24254e+05   -2.97757e+06   -2.37175e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10497e+02   -2.06912e+02    7.62568e+01    4.59444e-06


DD  step 3569999  vol min/aver 0.587  load imb.: force  4.9%  pme mesh/force 0.652
           Step           Time
        3570000     7140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49057e+03    2.61529e+04    1.82266e+04    1.59106e+03   -4.09695e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07957e+03    1.55536e+05    6.11069e+05   -3.51739e+04   -4.51786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46362e+04   -3.70235e+06    7.23752e+05   -2.97860e+06   -2.37094e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10282e+02   -2.05980e+02   -6.10599e+01    4.61290e-06


DD  step 3574999  vol min/aver 0.627  load imb.: force  3.9%  pme mesh/force 0.620
           Step           Time
        3575000     7150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38088e+03    2.67777e+04    1.82052e+04    1.57176e+03   -4.08066e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06138e+03    1.56394e+05    6.11747e+05   -3.52099e+04   -4.51724e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50799e+04   -3.69931e+06    7.23876e+05   -2.97543e+06   -2.37004e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10336e+02   -2.06402e+02    2.52136e+01    4.59162e-06


DD  step 3579999  vol min/aver 0.611  load imb.: force  3.8%  pme mesh/force 0.617
           Step           Time
        3580000     7160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.80435e+03    2.60920e+04    1.80508e+04    1.58347e+03   -4.05107e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21052e+03    1.56122e+05    6.15310e+05   -3.51986e+04   -4.52312e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45459e+04   -3.70265e+06    7.22115e+05   -2.98053e+06   -2.36919e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09581e+02   -2.06269e+02    6.36741e+01    4.59836e-06

Writing checkpoint, step 3582450 at Tue Jan 31 12:25:39 2023



DD  step 3584999  vol min/aver 0.603  load imb.: force  3.7%  pme mesh/force 0.618
           Step           Time
        3585000     7170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70572e+03    2.65426e+04    1.80411e+04    1.67330e+03   -4.02582e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98452e+03    1.55457e+05    6.16157e+05   -3.52076e+04   -4.52502e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48879e+04   -3.70381e+06    7.22309e+05   -2.98150e+06   -2.36834e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09664e+02   -2.06374e+02    3.74432e+01    4.50758e-06


DD  step 3589999  vol min/aver 0.631  load imb.: force  5.3%  pme mesh/force 0.648
           Step           Time
        3590000     7180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56287e+03    2.68514e+04    1.79796e+04    1.68334e+03   -4.20832e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03388e+03    1.55236e+05    6.13543e+05   -3.52230e+04   -4.51912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47656e+04   -3.70090e+06    7.24292e+05   -2.97661e+06   -2.36753e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10514e+02   -2.06554e+02    3.12371e+01    4.54105e-06


DD  step 3594999  vol min/aver 0.628  load imb.: force  3.9%  pme mesh/force 0.613
           Step           Time
        3595000     7190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76646e+03    2.64153e+04    1.80844e+04    1.55202e+03   -4.29938e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20308e+03    1.55492e+05    6.11464e+05   -3.51432e+04   -4.51622e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46920e+04   -3.70000e+06    7.24596e+05   -2.97540e+06   -2.36668e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10644e+02   -2.05622e+02   -3.57641e+01    4.70053e-06


DD  step 3599999  vol min/aver 0.591  load imb.: force  4.2%  pme mesh/force 0.631
           Step           Time
        3600000     7200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62369e+03    2.63081e+04    1.82416e+04    1.58854e+03   -4.27142e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08703e+03    1.55795e+05    6.13170e+05   -3.51513e+04   -4.51914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51306e+04   -3.70062e+06    7.23224e+05   -2.97740e+06   -2.36582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10056e+02   -2.05716e+02   -1.43313e+01    4.66471e-06


DD  step 3604999  vol min/aver 0.620  load imb.: force  3.3%  pme mesh/force 0.618
           Step           Time
        3605000     7210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.80447e+03    2.67875e+04    1.83152e+04    1.69701e+03   -4.18808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09596e+03    1.56254e+05    6.13551e+05   -3.51966e+04   -4.51564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48280e+04   -3.69569e+06    7.26313e+05   -2.96937e+06   -2.36494e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11380e+02   -2.06246e+02    7.58328e+01    4.59307e-06


DD  step 3609999  vol min/aver 0.604  load imb.: force  3.5%  pme mesh/force 0.616
           Step           Time
        3610000     7220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35240e+03    2.64210e+04    1.79984e+04    1.59404e+03   -4.19165e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14799e+03    1.56088e+05    6.08306e+05   -3.52136e+04   -4.51569e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51500e+04   -3.70204e+06    7.22652e+05   -2.97938e+06   -2.36414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09811e+02   -2.06444e+02   -6.35835e+01    4.59240e-06


DD  step 3614999  vol min/aver 0.623  load imb.: force  3.2%  pme mesh/force 0.611
           Step           Time
        3615000     7230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70296e+03    2.65367e+04    1.80547e+04    1.65326e+03   -4.10310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17369e+03    1.55954e+05    6.15369e+05   -3.52513e+04   -4.51871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48975e+04   -3.69772e+06    7.22545e+05   -2.97518e+06   -2.36325e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09765e+02   -2.06886e+02    1.00082e+02    4.62803e-06


DD  step 3619999  vol min/aver 0.620  load imb.: force  4.3%  pme mesh/force 0.618
           Step           Time
        3620000     7240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57646e+03    2.61683e+04    1.78730e+04    1.60933e+03   -4.13297e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99002e+03    1.55880e+05    6.16537e+05   -3.51647e+04   -4.52583e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49747e+04   -3.70452e+06    7.20095e+05   -2.98442e+06   -2.36243e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08714e+02   -2.05872e+02    1.47828e+01    4.68356e-06


DD  step 3624999  vol min/aver 0.618  load imb.: force  5.9%  pme mesh/force 0.660
           Step           Time
        3625000     7250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61839e+03    2.65812e+04    1.82454e+04    1.62498e+03   -4.10661e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11389e+03    1.55865e+05    6.10510e+05   -3.51162e+04   -4.51206e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50366e+04   -3.69569e+06    7.23378e+05   -2.97231e+06   -2.36159e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10122e+02   -2.05306e+02   -2.39072e+01    4.53239e-06


DD  step 3629999  vol min/aver 0.671  load imb.: force  3.4%  pme mesh/force 0.618
           Step           Time
        3630000     7260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53901e+03    2.67549e+04    1.82725e+04    1.57783e+03   -4.15303e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27925e+03    1.55758e+05    6.13365e+05   -3.51653e+04   -4.51350e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47626e+04   -3.69451e+06    7.24817e+05   -2.96969e+06   -2.36074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10739e+02   -2.05879e+02    5.31491e+01    4.42582e-06


DD  step 3634999  vol min/aver 0.645  load imb.: force  4.6%  pme mesh/force 0.640
           Step           Time
        3635000     7270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52310e+03    2.63487e+04    1.81558e+04    1.60204e+03   -4.17271e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07266e+03    1.56155e+05    6.11794e+05   -3.52207e+04   -4.51992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51004e+04   -3.70256e+06    7.19620e+05   -2.98295e+06   -2.35981e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08511e+02   -2.06528e+02   -2.27570e+01    4.46996e-06


DD  step 3639999  vol min/aver 0.635  load imb.: force  3.6%  pme mesh/force 0.621
           Step           Time
        3640000     7280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77099e+03    2.64676e+04    1.80736e+04    1.61214e+03   -4.15393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08176e+03    1.55498e+05    6.13161e+05   -3.51334e+04   -4.52107e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48121e+04   -3.70288e+06    7.21415e+05   -2.98146e+06   -2.35905e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09281e+02   -2.05507e+02   -2.87835e+01    4.55947e-06


DD  step 3644999  vol min/aver 0.636  load imb.: force  6.2%  pme mesh/force 0.665
           Step           Time
        3645000     7290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33183e+03    2.69779e+04    1.80835e+04    1.71588e+03   -4.22929e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13828e+03    1.55351e+05    6.14510e+05   -3.51916e+04   -4.52108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49309e+04   -3.70147e+06    7.22207e+05   -2.97926e+06   -2.35816e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09620e+02   -2.06187e+02    5.96772e+01    4.42259e-06


DD  step 3649999  vol min/aver 0.649  load imb.: force  3.8%  pme mesh/force 0.608
           Step           Time
        3650000     7300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43988e+03    2.67616e+04    1.80125e+04    1.56359e+03   -4.15219e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16168e+03    1.55561e+05    6.10784e+05   -3.51467e+04   -4.51599e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50430e+04   -3.69996e+06    7.21327e+05   -2.97863e+06   -2.35733e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09243e+02   -2.05662e+02   -2.55352e+01    4.49570e-06


DD  step 3654999  vol min/aver 0.654  load imb.: force  2.6%  pme mesh/force 0.603
           Step           Time
        3655000     7310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32812e+03    2.63464e+04    1.80205e+04    1.68262e+03   -4.16904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18164e+03    1.56248e+05    6.13344e+05   -3.51642e+04   -4.52016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49205e+04   -3.70142e+06    7.21045e+05   -2.98038e+06   -2.35646e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09122e+02   -2.05867e+02    2.69132e+01    4.56294e-06


DD  step 3659999  vol min/aver 0.645  load imb.: force  4.9%  pme mesh/force 0.655
           Step           Time
        3660000     7320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.86764e+03    2.67442e+04    1.82190e+04    1.66423e+03   -4.08525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21191e+03    1.55479e+05    6.11872e+05   -3.51852e+04   -4.51546e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46335e+04   -3.69804e+06    7.26787e+05   -2.97125e+06   -2.35566e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11583e+02   -2.06112e+02    3.08876e+01    4.54707e-06


DD  step 3664999  vol min/aver 0.636  load imb.: force  6.1%  pme mesh/force 0.652
           Step           Time
        3665000     7330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50313e+03    2.64895e+04    1.79597e+04    1.57745e+03   -4.11081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08323e+03    1.56041e+05    6.10814e+05   -3.51968e+04   -4.52028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48163e+04   -3.70431e+06    7.22896e+05   -2.98141e+06   -2.35482e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09915e+02   -2.06248e+02   -5.94363e+01    4.61804e-06


DD  step 3669999  vol min/aver 0.615  load imb.: force  4.4%  pme mesh/force 0.638
           Step           Time
        3670000     7340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75100e+03    2.63131e+04    1.79865e+04    1.68715e+03   -4.11748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13754e+03    1.55464e+05    6.12812e+05   -3.51458e+04   -4.51710e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47721e+04   -3.69944e+06    7.18330e+05   -2.98111e+06   -2.35394e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.07958e+02   -2.05651e+02   -3.10314e+01    4.42901e-06


DD  step 3674999  vol min/aver 0.618  load imb.: force  4.0%  pme mesh/force 0.652
           Step           Time
        3675000     7350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44606e+03    2.65107e+04    1.80690e+04    1.61308e+03   -4.17517e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17864e+03    1.56072e+05    6.07801e+05   -3.51813e+04   -4.51326e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48850e+04   -3.70004e+06    7.22293e+05   -2.97774e+06   -2.35310e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09657e+02   -2.06067e+02   -5.66432e+01    4.51964e-06


DD  step 3679999  vol min/aver 0.633  load imb.: force  4.2%  pme mesh/force 0.625
           Step           Time
        3680000     7360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48343e+03    2.69487e+04    1.82083e+04    1.61562e+03   -4.22665e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17733e+03    1.55930e+05    6.13179e+05   -3.51313e+04   -4.51620e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51385e+04   -3.69687e+06    7.23295e+05   -2.97358e+06   -2.35230e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10087e+02   -2.05482e+02    5.34400e+01    4.63173e-06


DD  step 3684999  vol min/aver 0.612  load imb.: force  4.6%  pme mesh/force 0.612
           Step           Time
        3685000     7370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22716e+03    2.62938e+04    1.79468e+04    1.68683e+03   -4.03596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15270e+03    1.56021e+05    6.10863e+05   -3.51744e+04   -4.51781e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46980e+04   -3.70213e+06    7.21107e+05   -2.98102e+06   -2.35143e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09148e+02   -2.05986e+02   -3.72231e+01    4.46044e-06


DD  step 3689999  vol min/aver 0.649  load imb.: force  3.9%  pme mesh/force 0.612
           Step           Time
        3690000     7380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67312e+03    2.68712e+04    1.82056e+04    1.56165e+03   -4.27466e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11655e+03    1.55924e+05    6.08100e+05   -3.51376e+04   -4.50945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48609e+04   -3.69555e+06    7.23870e+05   -2.97168e+06   -2.35054e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10333e+02   -2.05556e+02   -7.77018e+01    4.50698e-06


DD  step 3694999  vol min/aver 0.635  load imb.: force  4.0%  pme mesh/force 0.628
           Step           Time
        3695000     7390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76496e+03    2.70208e+04    1.82707e+04    1.61302e+03   -4.32397e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02903e+03    1.55314e+05    6.09109e+05   -3.51519e+04   -4.51205e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48993e+04   -3.69750e+06    7.22666e+05   -2.97484e+06   -2.34967e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09817e+02   -2.05723e+02   -1.08535e+02    4.52834e-06


DD  step 3699999  vol min/aver 0.627  load imb.: force  4.3%  pme mesh/force 0.616
           Step           Time
        3700000     7400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58813e+03    2.60560e+04    1.83215e+04    1.56180e+03   -4.05923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09246e+03    1.55868e+05    6.12694e+05   -3.51736e+04   -4.51615e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48518e+04   -3.69835e+06    7.21617e+05   -2.97673e+06   -2.34881e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09367e+02   -2.05977e+02   -1.21070e+01    4.50681e-06


DD  step 3704999  vol min/aver 0.620  load imb.: force  3.3%  pme mesh/force 0.620
           Step           Time
        3705000     7410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33386e+03    2.63978e+04    1.82209e+04    1.60584e+03   -4.19604e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01693e+03    1.55545e+05    6.15420e+05   -3.52425e+04   -4.52163e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49621e+04   -3.70157e+06    7.22277e+05   -2.97929e+06   -2.34800e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09650e+02   -2.06784e+02    7.15871e+01    4.53563e-06


DD  step 3709999  vol min/aver 0.654  load imb.: force  4.0%  pme mesh/force 0.620
           Step           Time
        3710000     7420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41871e+03    2.63268e+04    1.81535e+04    1.65896e+03   -4.17205e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11305e+03    1.55767e+05    6.11510e+05   -3.51147e+04   -4.51699e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48733e+04   -3.70046e+06    7.21958e+05   -2.97850e+06   -2.34711e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09513e+02   -2.05288e+02   -3.76730e+01    4.61407e-06


DD  step 3714999  vol min/aver 0.628  load imb.: force  3.6%  pme mesh/force 0.609
           Step           Time
        3715000     7430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42699e+03    2.65537e+04    1.79875e+04    1.51069e+03   -4.12058e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01621e+03    1.56167e+05    6.13813e+05   -3.51697e+04   -4.52003e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47872e+04   -3.70106e+06    7.23541e+05   -2.97752e+06   -2.34628e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10192e+02   -2.05931e+02    2.74436e+01    4.64594e-06


DD  step 3719999  vol min/aver 0.632  load imb.: force  5.7%  pme mesh/force 0.654
           Step           Time
        3720000     7440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56349e+03    2.62728e+04    1.82239e+04    1.55054e+03   -4.29329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23835e+03    1.55652e+05    6.11648e+05   -3.52283e+04   -4.51847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50474e+04   -3.70179e+06    7.22144e+05   -2.97965e+06   -2.34540e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09593e+02   -2.06616e+02    1.27497e+01    4.56708e-06


DD  step 3724999  vol min/aver 0.625  load imb.: force  3.5%  pme mesh/force 0.617
           Step           Time
        3725000     7450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59177e+03    2.65722e+04    1.81008e+04    1.71544e+03   -4.08140e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18546e+03    1.56193e+05    6.11775e+05   -3.51846e+04   -4.51574e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48618e+04   -3.69801e+06    7.24373e+05   -2.97364e+06   -2.34457e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10548e+02   -2.06105e+02    1.91937e+01    4.54172e-06


DD  step 3729999  vol min/aver 0.629  load imb.: force  4.0%  pme mesh/force 0.609
           Step           Time
        3730000     7460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77723e+03    2.66792e+04    1.81083e+04    1.61051e+03   -4.11463e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92619e+03    1.55032e+05    6.13168e+05   -3.51491e+04   -4.52018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51312e+04   -3.70201e+06    7.21496e+05   -2.98051e+06   -2.34367e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09315e+02   -2.05690e+02   -4.65222e+01    4.69559e-06


DD  step 3734999  vol min/aver 0.638  load imb.: force  4.4%  pme mesh/force 0.609
           Step           Time
        3735000     7470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68927e+03    2.62218e+04    1.81879e+04    1.64207e+03   -4.16694e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13884e+03    1.55664e+05    6.15326e+05   -3.51751e+04   -4.52095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48720e+04   -3.70055e+06    7.20489e+05   -2.98006e+06   -2.34283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08883e+02   -2.05994e+02    6.18461e+01    4.52191e-06


DD  step 3739999  vol min/aver 0.635  load imb.: force  7.8%  pme mesh/force 0.660
           Step           Time
        3740000     7480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45452e+03    2.69159e+04    1.83664e+04    1.63852e+03   -4.07928e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11479e+03    1.55326e+05    6.12493e+05   -3.52348e+04   -4.51712e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49144e+04   -3.69921e+06    7.24221e+05   -2.97499e+06   -2.34197e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10483e+02   -2.06693e+02    5.04805e+01    4.55371e-06


DD  step 3744999  vol min/aver 0.625  load imb.: force  3.0%  pme mesh/force 0.619
           Step           Time
        3745000     7490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44917e+03    2.67022e+04    1.81232e+04    1.64979e+03   -4.10973e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95938e+03    1.55212e+05    6.13874e+05   -3.50975e+04   -4.51725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51393e+04   -3.69834e+06    7.21463e+05   -2.97688e+06   -2.34116e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09301e+02   -2.05087e+02   -6.74323e+00    4.50259e-06


DD  step 3749999  vol min/aver 0.644  load imb.: force  8.2%  pme mesh/force 0.639
           Step           Time
        3750000     7500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68280e+03    2.65945e+04    1.80608e+04    1.56373e+03   -4.10501e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05852e+03    1.55494e+05    6.12813e+05   -3.51638e+04   -4.51649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47977e+04   -3.69869e+06    7.21102e+05   -2.97759e+06   -2.34029e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09146e+02   -2.05862e+02   -1.13674e+01    4.57012e-06


DD  step 3754999  vol min/aver 0.622  load imb.: force  4.5%  pme mesh/force 0.618
           Step           Time
        3755000     7510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47209e+03    2.64729e+04    1.82635e+04    1.69161e+03   -4.14137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13570e+03    1.56307e+05    6.13605e+05   -3.51776e+04   -4.51794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48455e+04   -3.69846e+06    7.23719e+05   -2.97474e+06   -2.33946e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10268e+02   -2.06024e+02    4.13600e+01    4.64423e-06


DD  step 3759999  vol min/aver 0.635  load imb.: force  3.8%  pme mesh/force 0.615
           Step           Time
        3760000     7520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53397e+03    2.67669e+04    1.80274e+04    1.69303e+03   -3.98391e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18666e+03    1.55707e+05    6.12981e+05   -3.51956e+04   -4.51617e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51994e+04   -3.69725e+06    7.25360e+05   -2.97189e+06   -2.33856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10972e+02   -2.06233e+02    4.15848e+01    4.71197e-06


DD  step 3764999  vol min/aver 0.657  load imb.: force  4.8%  pme mesh/force 0.631
           Step           Time
        3765000     7530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.96123e+03    2.67584e+04    1.82862e+04    1.60060e+03   -4.05954e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06728e+03    1.56251e+05    6.14588e+05   -3.52062e+04   -4.51945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47305e+04   -3.69847e+06    7.25461e+05   -2.97301e+06   -2.33777e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11015e+02   -2.06358e+02    7.91543e+01    4.58378e-06


DD  step 3769999  vol min/aver 0.655  load imb.: force  4.1%  pme mesh/force 0.610
           Step           Time
        3770000     7540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53034e+03    2.68831e+04    1.80744e+04    1.58916e+03   -3.97207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13851e+03    1.55614e+05    6.11946e+05   -3.51142e+04   -4.51784e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48401e+04   -3.70031e+06    7.24184e+05   -2.97612e+06   -2.33691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10467e+02   -2.05282e+02   -2.78618e+01    4.54268e-06


DD  step 3774999  vol min/aver 0.663  load imb.: force  3.8%  pme mesh/force 0.630
           Step           Time
        3775000     7550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47483e+03    2.62804e+04    1.80545e+04    1.62224e+03   -3.98883e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11339e+03    1.55677e+05    6.11956e+05   -3.51383e+04   -4.51820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45777e+04   -3.70158e+06    7.20932e+05   -2.98064e+06   -2.33609e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09073e+02   -2.05564e+02   -4.08730e+01    4.67912e-06


DD  step 3779999  vol min/aver 0.627  load imb.: force  4.1%  pme mesh/force 0.620
           Step           Time
        3780000     7560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.81149e+03    2.66424e+04    1.82610e+04    1.68955e+03   -4.09059e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05989e+03    1.55690e+05    6.13229e+05   -3.51439e+04   -4.51898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47397e+04   -3.70009e+06    7.23927e+05   -2.97616e+06   -2.33521e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10357e+02   -2.05629e+02   -4.36441e+00    4.52276e-06


DD  step 3784999  vol min/aver 0.645  load imb.: force  4.4%  pme mesh/force 0.628
           Step           Time
        3785000     7570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69513e+03    2.65114e+04    1.79416e+04    1.53346e+03   -4.05423e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10603e+03    1.56292e+05    6.14262e+05   -3.51719e+04   -4.52417e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49409e+04   -3.70412e+06    7.24500e+05   -2.97962e+06   -2.33434e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10603e+02   -2.05957e+02   -7.94258e+00    4.47320e-06


DD  step 3789999  vol min/aver 0.631  load imb.: force  3.0%  pme mesh/force 0.619
           Step           Time
        3790000     7580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42790e+03    2.68028e+04    1.83172e+04    1.55843e+03   -4.16314e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09141e+03    1.55853e+05    6.20128e+05   -3.51949e+04   -4.52840e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48883e+04   -3.70269e+06    7.21787e+05   -2.98090e+06   -2.33342e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09440e+02   -2.06225e+02    1.42876e+02    4.50765e-06


DD  step 3794999  vol min/aver 0.640  load imb.: force  4.5%  pme mesh/force 0.649
           Step           Time
        3795000     7590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41887e+03    2.68630e+04    1.79940e+04    1.63000e+03   -4.03599e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05627e+03    1.55497e+05    6.10683e+05   -3.51496e+04   -4.51251e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51790e+04   -3.69637e+06    7.22921e+05   -2.97345e+06   -2.33263e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09926e+02   -2.05696e+02   -2.34692e+01    4.60322e-06


DD  step 3799999  vol min/aver 0.631  load imb.: force  4.2%  pme mesh/force 0.619
           Step           Time
        3800000     7600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46782e+03    2.64327e+04    1.83809e+04    1.64884e+03   -4.06067e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04973e+03    1.55814e+05    6.10651e+05   -3.51798e+04   -4.51544e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49841e+04   -3.69925e+06    7.22950e+05   -2.97630e+06   -2.33183e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09938e+02   -2.06049e+02   -4.39061e+01    4.51792e-06


DD  step 3804999  vol min/aver 0.614  load imb.: force  5.2%  pme mesh/force 0.666
           Step           Time
        3805000     7610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66716e+03    2.62773e+04    1.81951e+04    1.58180e+03   -4.19373e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11511e+03    1.55683e+05    6.14934e+05   -3.52053e+04   -4.52079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49792e+04   -3.70076e+06    7.19113e+05   -2.98165e+06   -2.33091e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08294e+02   -2.06348e+02    3.62034e+01    4.58760e-06


DD  step 3809999  vol min/aver 0.650  load imb.: force  3.6%  pme mesh/force 0.611
           Step           Time
        3810000     7620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48625e+03    2.66770e+04    1.82147e+04    1.56109e+03   -4.04861e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12023e+03    1.56229e+05    6.16170e+05   -3.52192e+04   -4.52223e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48335e+04   -3.70021e+06    7.24850e+05   -2.97536e+06   -2.33010e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10753e+02   -2.06510e+02    8.12878e+01    4.51422e-06


DD  step 3814999  vol min/aver 0.629  load imb.: force  3.5%  pme mesh/force 0.622
           Step           Time
        3815000     7630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78942e+03    2.65870e+04    1.82654e+04    1.60292e+03   -4.22053e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06623e+03    1.56250e+05    6.10928e+05   -3.51741e+04   -4.51319e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47940e+04   -3.69630e+06    7.24317e+05   -2.97199e+06   -2.32927e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10524e+02   -2.05982e+02   -4.26727e+01    4.52461e-06


DD  step 3819999  vol min/aver 0.647  load imb.: force  4.1%  pme mesh/force 0.617
           Step           Time
        3820000     7640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.96211e+03    2.64976e+04    1.78930e+04    1.62181e+03   -4.19226e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97054e+03    1.56767e+05    6.14112e+05   -3.52172e+04   -4.51893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51160e+04   -3.69840e+06    7.24946e+05   -2.97345e+06   -2.32838e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10794e+02   -2.06486e+02    4.32004e+01    4.57958e-06

Writing checkpoint, step 3821000 at Tue Jan 31 12:40:39 2023



DD  step 3824999  vol min/aver 0.661  load imb.: force  6.2%  pme mesh/force 0.648
           Step           Time
        3825000     7650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73162e+03    2.62462e+04    1.79881e+04    1.57211e+03   -4.02289e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09543e+03    1.56172e+05    6.11586e+05   -3.52104e+04   -4.51441e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50388e+04   -3.69722e+06    7.21476e+05   -2.97574e+06   -2.32748e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09306e+02   -2.06407e+02    1.19378e+01    4.41350e-06


DD  step 3829999  vol min/aver 0.632  load imb.: force  4.3%  pme mesh/force 0.634
           Step           Time
        3830000     7660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60839e+03    2.64783e+04    1.81763e+04    1.59508e+03   -4.09427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09641e+03    1.55936e+05    6.11877e+05   -3.52056e+04   -4.51980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47000e+04   -3.70263e+06    7.20199e+05   -2.98243e+06   -2.32667e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08759e+02   -2.06351e+02   -4.82305e+01    4.47252e-06


DD  step 3834999  vol min/aver 0.625  load imb.: force  4.6%  pme mesh/force 0.643
           Step           Time
        3835000     7670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66757e+03    2.65306e+04    1.80257e+04    1.56781e+03   -4.03313e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96968e+03    1.55817e+05    6.12239e+05   -3.51580e+04   -4.51622e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47698e+04   -3.69882e+06    7.21395e+05   -2.97742e+06   -2.32585e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09272e+02   -2.05794e+02   -3.56831e+01    4.52830e-06


DD  step 3839999  vol min/aver 0.649  load imb.: force  3.7%  pme mesh/force 0.615
           Step           Time
        3840000     7680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72339e+03    2.68140e+04    1.80575e+04    1.61476e+03   -4.02371e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18915e+03    1.55433e+05    6.10684e+05   -3.52148e+04   -4.51705e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52315e+04   -3.70055e+06    7.23305e+05   -2.97724e+06   -2.32500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10091e+02   -2.06458e+02   -3.16385e+01    4.65845e-06


DD  step 3844999  vol min/aver 0.627  load imb.: force  3.7%  pme mesh/force 0.608
           Step           Time
        3845000     7690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54094e+03    2.67170e+04    1.82969e+04    1.56968e+03   -4.08724e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21314e+03    1.55554e+05    6.13353e+05   -3.51245e+04   -4.51520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49128e+04   -3.69626e+06    7.24100e+05   -2.97216e+06   -2.32413e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10432e+02   -2.05403e+02    2.41038e+01    4.55690e-06


DD  step 3849999  vol min/aver 0.616  load imb.: force  3.7%  pme mesh/force 0.624
           Step           Time
        3850000     7700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69962e+03    2.62260e+04    1.82071e+04    1.71858e+03   -3.95429e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14593e+03    1.56843e+05    6.12219e+05   -3.51171e+04   -4.51640e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50191e+04   -3.69739e+06    7.22544e+05   -2.97485e+06   -2.32321e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09764e+02   -2.05316e+02   -1.43395e+01    4.49247e-06


DD  step 3854999  vol min/aver 0.620  load imb.: force  3.5%  pme mesh/force 0.623
           Step           Time
        3855000     7710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40766e+03    2.66773e+04    1.81355e+04    1.56356e+03   -4.09140e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25344e+03    1.56288e+05    6.09666e+05   -3.51940e+04   -4.51648e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49330e+04   -3.70084e+06    7.22690e+05   -2.97815e+06   -2.32240e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09827e+02   -2.06216e+02   -1.51207e+01    4.52366e-06


DD  step 3859999  vol min/aver 0.658  load imb.: force  4.4%  pme mesh/force 0.621
           Step           Time
        3860000     7720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70513e+03    2.68008e+04    1.82465e+04    1.56178e+03   -4.17114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22286e+03    1.55225e+05    6.15677e+05   -3.51405e+04   -4.52020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47694e+04   -3.69930e+06    7.22698e+05   -2.97661e+06   -2.32146e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09830e+02   -2.05589e+02    5.42968e+01    4.56171e-06


DD  step 3864999  vol min/aver 0.646  load imb.: force  4.1%  pme mesh/force 0.617
           Step           Time
        3865000     7730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42093e+03    2.67133e+04    1.82062e+04    1.64729e+03   -4.08003e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21339e+03    1.55648e+05    6.12515e+05   -3.52227e+04   -4.52046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49098e+04   -3.70249e+06    7.22808e+05   -2.97968e+06   -2.32065e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09878e+02   -2.06551e+02   -2.55919e+00    4.54247e-06


DD  step 3869999  vol min/aver 0.655  load imb.: force  4.7%  pme mesh/force 0.640
           Step           Time
        3870000     7740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48453e+03    2.59978e+04    1.82851e+04    1.64557e+03   -3.90832e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02828e+03    1.55780e+05    6.13546e+05   -3.51160e+04   -4.51922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47106e+04   -3.70076e+06    7.20889e+05   -2.97987e+06   -2.31982e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09055e+02   -2.05304e+02   -2.46673e+01    4.57041e-06


DD  step 3874999  vol min/aver 0.619  load imb.: force  3.8%  pme mesh/force 0.657
           Step           Time
        3875000     7750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64547e+03    2.69699e+04    1.81206e+04    1.60683e+03   -4.12981e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24035e+03    1.55605e+05    6.14104e+05   -3.51219e+04   -4.51664e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50334e+04   -3.69657e+06    7.22030e+05   -2.97454e+06   -2.31891e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09544e+02   -2.05372e+02    5.37646e+01    4.51006e-06


DD  step 3879999  vol min/aver 0.670  load imb.: force  3.8%  pme mesh/force 0.639
           Step           Time
        3880000     7760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.00067e+04    2.65941e+04    1.81168e+04    1.59202e+03   -4.03628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09150e+03    1.56068e+05    6.12176e+05   -3.51363e+04   -4.51468e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49690e+04   -3.69623e+06    7.23972e+05   -2.97226e+06   -2.31811e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10376e+02   -2.05541e+02   -3.06267e+01    4.72081e-06


DD  step 3884999  vol min/aver 0.628  load imb.: force  3.7%  pme mesh/force 0.605
           Step           Time
        3885000     7770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18328e+03    2.62430e+04    1.83263e+04    1.70562e+03   -4.12010e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.33082e+03    1.56672e+05    6.11716e+05   -3.51868e+04   -4.51759e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48175e+04   -3.69990e+06    7.22001e+05   -2.97790e+06   -2.31727e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09531e+02   -2.06131e+02    4.20594e+01    4.57127e-06


DD  step 3889999  vol min/aver 0.635  load imb.: force  3.9%  pme mesh/force 0.603
           Step           Time
        3890000     7780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52326e+03    2.63898e+04    1.78126e+04    1.60064e+03   -3.99736e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01179e+03    1.56161e+05    6.12380e+05   -3.51935e+04   -4.51981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49591e+04   -3.70217e+06    7.23998e+05   -2.97817e+06   -2.31646e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10388e+02   -2.06209e+02   -3.90365e+01    4.60323e-06


DD  step 3894999  vol min/aver 0.648  load imb.: force  4.5%  pme mesh/force 0.638
           Step           Time
        3895000     7790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57766e+03    2.71082e+04    1.81705e+04    1.58584e+03   -4.22334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12072e+03    1.55853e+05    6.12401e+05   -3.51826e+04   -4.51585e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48341e+04   -3.69761e+06    7.22352e+05   -2.97525e+06   -2.31551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09682e+02   -2.06082e+02    1.56042e+01    4.54984e-06


DD  step 3899999  vol min/aver 0.664  load imb.: force  4.7%  pme mesh/force 0.645
           Step           Time
        3900000     7800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52948e+03    2.66823e+04    1.81243e+04    1.65234e+03   -4.05112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04608e+03    1.56115e+05    6.10556e+05   -3.51463e+04   -4.51500e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50686e+04   -3.69842e+06    7.22689e+05   -2.97573e+06   -2.31474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09827e+02   -2.05657e+02   -5.79943e+01    4.54289e-06


DD  step 3904999  vol min/aver 0.632  load imb.: force  4.1%  pme mesh/force 0.634
           Step           Time
        3905000     7810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36432e+03    2.65824e+04    1.81138e+04    1.56416e+03   -4.12874e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15032e+03    1.55932e+05    6.13968e+05   -3.51743e+04   -4.52050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49735e+04   -3.70115e+06    7.22778e+05   -2.97837e+06   -2.31391e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09865e+02   -2.05984e+02    4.73341e+01    4.64591e-06


DD  step 3909999  vol min/aver 0.628  load imb.: force  4.4%  pme mesh/force 0.625
           Step           Time
        3910000     7820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38825e+03    2.62175e+04    1.81187e+04    1.71716e+03   -4.14810e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12946e+03    1.56121e+05    6.13084e+05   -3.51829e+04   -4.52202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49110e+04   -3.70366e+06    7.23722e+05   -2.97994e+06   -2.31304e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10269e+02   -2.06085e+02    2.37755e+01    4.64852e-06


DD  step 3914999  vol min/aver 0.642  load imb.: force  3.6%  pme mesh/force 0.609
           Step           Time
        3915000     7830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.81569e+03    2.69560e+04    1.82014e+04    1.68982e+03   -4.11934e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12805e+03    1.55288e+05    6.12668e+05   -3.51793e+04   -4.51628e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48814e+04   -3.69795e+06    7.22938e+05   -2.97501e+06   -2.31209e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09933e+02   -2.06043e+02    2.73760e+01    4.56868e-06


DD  step 3919999  vol min/aver 0.669  load imb.: force  3.4%  pme mesh/force 0.660
           Step           Time
        3920000     7840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53188e+03    2.65197e+04    1.80485e+04    1.67309e+03   -4.17737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02620e+03    1.55674e+05    6.11195e+05   -3.51627e+04   -4.51916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50344e+04   -3.70279e+06    7.20826e+05   -2.98197e+06   -2.31126e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09028e+02   -2.05849e+02   -6.10223e+01    4.51889e-06


DD  step 3924999  vol min/aver 0.656  load imb.: force  3.4%  pme mesh/force 0.608
           Step           Time
        3925000     7850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32160e+03    2.68553e+04    1.82747e+04    1.58603e+03   -4.13889e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22897e+03    1.55903e+05    6.12054e+05   -3.51579e+04   -4.51914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47312e+04   -3.70148e+06    7.19924e+05   -2.98155e+06   -2.31038e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08641e+02   -2.05793e+02   -1.23353e+01    4.54581e-06


DD  step 3929999  vol min/aver 0.652  load imb.: force  3.5%  pme mesh/force 0.625
           Step           Time
        3930000     7860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55763e+03    2.65568e+04    1.80722e+04    1.54801e+03   -4.08393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95809e+03    1.56674e+05    6.10831e+05   -3.51814e+04   -4.51751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48231e+04   -3.70075e+06    7.22855e+05   -2.97790e+06   -2.30957e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09898e+02   -2.06067e+02   -3.40780e+01    4.63261e-06


DD  step 3934999  vol min/aver 0.672  load imb.: force  4.3%  pme mesh/force 0.621
           Step           Time
        3935000     7870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64457e+03    2.66179e+04    1.80595e+04    1.63686e+03   -4.11155e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03053e+03    1.56131e+05    6.13577e+05   -3.51686e+04   -4.51903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49753e+04   -3.69964e+06    7.21548e+05   -2.97809e+06   -2.30870e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09338e+02   -2.05918e+02   -1.57032e+01    4.61212e-06


DD  step 3939999  vol min/aver 0.653  load imb.: force  4.7%  pme mesh/force 0.652
           Step           Time
        3940000     7880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63746e+03    2.65722e+04    1.79535e+04    1.49985e+03   -4.16674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17691e+03    1.55630e+05    6.14057e+05   -3.51781e+04   -4.51801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48247e+04   -3.69900e+06    7.21896e+05   -2.97710e+06   -2.30786e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09486e+02   -2.06030e+02    4.60263e+01    4.64015e-06


DD  step 3944999  vol min/aver 0.678  load imb.: force  3.7%  pme mesh/force 0.628
           Step           Time
        3945000     7890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60853e+03    2.62140e+04    1.81583e+04    1.59101e+03   -4.05123e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03995e+03    1.56643e+05    6.14321e+05   -3.52127e+04   -4.52337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50364e+04   -3.70302e+06    7.19950e+05   -2.98307e+06   -2.30696e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08652e+02   -2.06434e+02    1.01032e+01    4.49311e-06


DD  step 3949999  vol min/aver 0.659  load imb.: force  4.2%  pme mesh/force 0.656
           Step           Time
        3950000     7900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71363e+03    2.68594e+04    1.79731e+04    1.64376e+03   -4.10117e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11229e+03    1.56076e+05    6.12738e+05   -3.51645e+04   -4.51571e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49181e+04   -3.69694e+06    7.25130e+05   -2.97181e+06   -2.30615e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10873e+02   -2.05870e+02    3.07529e+01    4.50936e-06


DD  step 3954999  vol min/aver 0.655  load imb.: force  4.3%  pme mesh/force 0.606
           Step           Time
        3955000     7910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.81988e+03    2.67339e+04    1.82324e+04    1.66418e+03   -4.16117e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03449e+03    1.56251e+05    6.11638e+05   -3.51399e+04   -4.52026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50469e+04   -3.70214e+06    7.23517e+05   -2.97863e+06   -2.30529e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10181e+02   -2.05582e+02   -5.67363e+01    4.48653e-06


DD  step 3959999  vol min/aver 0.677  load imb.: force  3.8%  pme mesh/force 0.616
           Step           Time
        3960000     7920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66061e+03    2.67099e+04    1.81065e+04    1.53102e+03   -4.25162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04666e+03    1.56376e+05    6.15906e+05   -3.51887e+04   -4.52281e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49897e+04   -3.70092e+06    7.22748e+05   -2.97817e+06   -2.30450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09852e+02   -2.06153e+02    1.17127e+01    4.46114e-06


DD  step 3964999  vol min/aver 0.670  load imb.: force  3.5%  pme mesh/force 0.622
           Step           Time
        3965000     7930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78106e+03    2.65227e+04    1.80260e+04    1.52432e+03   -4.12267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96623e+03    1.56331e+05    6.14793e+05   -3.51962e+04   -4.52169e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47642e+04   -3.70130e+06    7.21896e+05   -2.97941e+06   -2.30361e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09487e+02   -2.06241e+02    1.21024e+01    4.49798e-06


DD  step 3969999  vol min/aver 0.660  load imb.: force  3.8%  pme mesh/force 0.616
           Step           Time
        3970000     7940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53015e+03    2.62473e+04    1.78701e+04    1.51613e+03   -3.94173e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14088e+03    1.55977e+05    6.08252e+05   -3.51138e+04   -4.50860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51484e+04   -3.69497e+06    7.23137e+05   -2.97183e+06   -2.30282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10018e+02   -2.05278e+02   -4.72367e+01    4.54191e-06


DD  step 3974999  vol min/aver 0.648  load imb.: force  4.5%  pme mesh/force 0.633
           Step           Time
        3975000     7950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49695e+03    2.68672e+04    1.80618e+04    1.59249e+03   -4.10354e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20141e+03    1.55566e+05    6.11682e+05   -3.51590e+04   -4.51496e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46745e+04   -3.69808e+06    7.26054e+05   -2.97202e+06   -2.30199e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11269e+02   -2.05805e+02   -1.05054e+01    4.50747e-06


DD  step 3979999  vol min/aver 0.665  load imb.: force  4.3%  pme mesh/force 0.630
           Step           Time
        3980000     7960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.81236e+03    2.70576e+04    1.81719e+04    1.64949e+03   -4.15841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00678e+03    1.55861e+05    6.15118e+05   -3.52137e+04   -4.52366e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48695e+04   -3.70249e+06    7.24762e+05   -2.97773e+06   -2.30102e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10715e+02   -2.06446e+02    5.08607e+01    4.67003e-06


DD  step 3984999  vol min/aver 0.666  load imb.: force  4.3%  pme mesh/force 0.612
           Step           Time
        3985000     7970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67966e+03    2.71170e+04    1.82054e+04    1.58698e+03   -4.10128e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99743e+03    1.55776e+05    6.13834e+05   -3.51696e+04   -4.51518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51104e+04   -3.69514e+06    7.22100e+05   -2.97304e+06   -2.30018e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09574e+02   -2.05929e+02    6.15190e+01    4.57935e-06


DD  step 3989999  vol min/aver 0.643  load imb.: force  3.3%  pme mesh/force 0.611
           Step           Time
        3990000     7980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.99874e+03    2.64584e+04    1.84447e+04    1.60890e+03   -4.12878e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22246e+03    1.55453e+05    6.11804e+05   -3.51853e+04   -4.51228e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52962e+04   -3.69431e+06    7.23806e+05   -2.97050e+06   -2.29937e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10305e+02   -2.06114e+02    3.52507e+01    4.65118e-06


DD  step 3994999  vol min/aver 0.674  load imb.: force  4.6%  pme mesh/force 0.616
           Step           Time
        3995000     7990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56958e+03    2.67015e+04    1.80963e+04    1.49316e+03   -4.01116e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99928e+03    1.56009e+05    6.14739e+05   -3.51085e+04   -4.51846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48660e+04   -3.69811e+06    7.22668e+05   -2.97544e+06   -2.29851e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09818e+02   -2.05216e+02    1.29508e+01    4.51667e-06


DD  step 3999999  vol min/aver 0.647  load imb.: force  3.7%  pme mesh/force 0.619
           Step           Time
        4000000     8000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51699e+03    2.68822e+04    1.80720e+04    1.59658e+03   -4.13868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21335e+03    1.55886e+05    6.09847e+05   -3.52220e+04   -4.51097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48802e+04   -3.69544e+06    7.23309e+05   -2.97213e+06   -2.29766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10093e+02   -2.06542e+02    3.38332e+01    4.49922e-06


DD  step 4004999  vol min/aver 0.665  load imb.: force  4.5%  pme mesh/force 0.619
           Step           Time
        4005000     8010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42539e+03    2.66578e+04    1.83130e+04    1.60369e+03   -4.21395e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15828e+03    1.55276e+05    6.10377e+05   -3.51936e+04   -4.51554e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.53814e+04   -3.69976e+06    7.22272e+05   -2.97748e+06   -2.29681e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09648e+02   -2.06210e+02   -4.20232e+01    4.54132e-06


DD  step 4009999  vol min/aver 0.655  load imb.: force  4.1%  pme mesh/force 0.626
           Step           Time
        4010000     8020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72202e+03    2.65396e+04    1.79372e+04    1.65478e+03   -4.11716e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05243e+03    1.56124e+05    6.16158e+05   -3.51329e+04   -4.52001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51027e+04   -3.69797e+06    7.23119e+05   -2.97485e+06   -2.29596e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10011e+02   -2.05501e+02    3.31109e+01    4.47988e-06


DD  step 4014999  vol min/aver 0.642  load imb.: force  3.7%  pme mesh/force 0.675
           Step           Time
        4015000     8030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.81913e+03    2.64979e+04    1.80734e+04    1.59986e+03   -4.10242e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05559e+03    1.55627e+05    6.14291e+05   -3.51580e+04   -4.52138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51195e+04   -3.70156e+06    7.22296e+05   -2.97926e+06   -2.29510e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09658e+02   -2.05794e+02   -2.24192e+01    4.57744e-06


DD  step 4019999  vol min/aver 0.664  load imb.: force  3.4%  pme mesh/force 0.611
           Step           Time
        4020000     8040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48988e+03    2.63305e+04    1.82827e+04    1.66617e+03   -4.17176e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15304e+03    1.55562e+05    6.11590e+05   -3.52446e+04   -4.51940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48098e+04   -3.70293e+06    7.25606e+05   -2.97733e+06   -2.29431e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11077e+02   -2.06808e+02    2.18574e+01    4.49159e-06


DD  step 4024999  vol min/aver 0.633  load imb.: force  3.9%  pme mesh/force 0.609
           Step           Time
        4025000     8050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71308e+03    2.67837e+04    1.78807e+04    1.60380e+03   -4.15612e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14409e+03    1.56206e+05    6.09892e+05   -3.51107e+04   -4.51392e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51564e+04   -3.69781e+06    7.25317e+05   -2.97249e+06   -2.29342e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10953e+02   -2.05241e+02   -9.24566e+01    4.55991e-06


DD  step 4029999  vol min/aver 0.670  load imb.: force  3.4%  pme mesh/force 0.614
           Step           Time
        4030000     8060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34922e+03    2.62118e+04    1.80701e+04    1.56574e+03   -4.10289e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14673e+03    1.55996e+05    6.12809e+05   -3.51633e+04   -4.51901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49649e+04   -3.70116e+06    7.22390e+05   -2.97877e+06   -2.29260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09698e+02   -2.05856e+02    4.15269e+00    4.53891e-06


DD  step 4034999  vol min/aver 0.619  load imb.: force  3.9%  pme mesh/force 0.621
           Step           Time
        4035000     8070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30420e+03    2.65132e+04    1.82407e+04    1.68909e+03   -4.14083e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10819e+03    1.55305e+05    6.10925e+05   -3.51925e+04   -4.51399e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51202e+04   -3.69812e+06    7.23915e+05   -2.97420e+06   -2.29175e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10352e+02   -2.06197e+02   -1.22502e+01    4.56386e-06


DD  step 4039999  vol min/aver 0.651  load imb.: force  4.6%  pme mesh/force 0.631
           Step           Time
        4040000     8080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49951e+03    2.63196e+04    1.77605e+04    1.57172e+03   -4.19323e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02595e+03    1.55898e+05    6.11465e+05   -3.51740e+04   -4.52048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50501e+04   -3.70425e+06    7.21413e+05   -2.98284e+06   -2.29090e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09279e+02   -2.05981e+02   -1.08618e+02    4.45908e-06


DD  step 4044999  vol min/aver 0.644  load imb.: force  3.7%  pme mesh/force 0.629
           Step           Time
        4045000     8090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44519e+03    2.71666e+04    1.79786e+04    1.65426e+03   -4.04211e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94311e+03    1.55605e+05    6.14221e+05   -3.50970e+04   -4.51865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48440e+04   -3.69893e+06    7.22263e+05   -2.97666e+06   -2.29000e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09644e+02   -2.05081e+02   -1.71576e+01    4.51585e-06


DD  step 4049999  vol min/aver 0.608  load imb.: force  6.4%  pme mesh/force 0.609
           Step           Time
        4050000     8100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52094e+03    2.64507e+04    1.81893e+04    1.60183e+03   -4.21837e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09727e+03    1.55857e+05    6.10811e+05   -3.51587e+04   -4.51664e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50609e+04   -3.70043e+06    7.19977e+05   -2.98046e+06   -2.28914e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08664e+02   -2.05802e+02   -6.70174e+00    4.50705e-06


DD  step 4054999  vol min/aver 0.643  load imb.: force  3.8%  pme mesh/force 0.619
           Step           Time
        4055000     8110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23734e+03    2.69662e+04    1.78936e+04    1.74955e+03   -4.04291e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19476e+03    1.55829e+05    6.09501e+05   -3.51628e+04   -4.51194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49249e+04   -3.69685e+06    7.24902e+05   -2.97195e+06   -2.28834e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10775e+02   -2.05850e+02   -3.99577e+01    4.51360e-06

Writing checkpoint, step 4059900 at Tue Jan 31 12:55:39 2023



DD  step 4059999  vol min/aver 0.646  load imb.: force  4.0%  pme mesh/force 0.621
           Step           Time
        4060000     8120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42694e+03    2.62350e+04    1.79816e+04    1.53580e+03   -3.97414e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20171e+03    1.55990e+05    6.13018e+05   -3.52332e+04   -4.52262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47432e+04   -3.70469e+06    7.24207e+05   -2.98049e+06   -2.28745e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10477e+02   -2.06675e+02   -4.32399e+00    4.63470e-06


DD  step 4064999  vol min/aver 0.661  load imb.: force  4.3%  pme mesh/force 0.615
           Step           Time
        4065000     8130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.00748e+04    2.62530e+04    1.83246e+04    1.67137e+03   -4.14575e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92286e+03    1.55478e+05    6.11691e+05   -3.51656e+04   -4.51742e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47108e+04   -3.70061e+06    7.23689e+05   -2.97692e+06   -2.28657e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10255e+02   -2.05883e+02   -6.10357e+01    4.54006e-06


DD  step 4069999  vol min/aver 0.649  load imb.: force  3.5%  pme mesh/force 0.617
           Step           Time
        4070000     8140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58642e+03    2.67278e+04    1.80813e+04    1.63175e+03   -4.14525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27317e+03    1.55953e+05    6.09653e+05   -3.51683e+04   -4.51323e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49081e+04   -3.69773e+06    7.24715e+05   -2.97301e+06   -2.28574e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10695e+02   -2.05915e+02    3.68773e+00    4.59410e-06


DD  step 4074999  vol min/aver 0.662  load imb.: force  4.9%  pme mesh/force 0.633
           Step           Time
        4075000     8150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54099e+03    2.62073e+04    1.80395e+04    1.60784e+03   -4.02139e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20088e+03    1.55978e+05    6.13120e+05   -3.51561e+04   -4.52183e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46860e+04   -3.70363e+06    7.24491e+05   -2.97914e+06   -2.28490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10599e+02   -2.05772e+02   -1.43712e+01    4.55877e-06


DD  step 4079999  vol min/aver 0.651  load imb.: force  4.3%  pme mesh/force 0.623
           Step           Time
        4080000     8160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78357e+03    2.63698e+04    1.80147e+04    1.64074e+03   -4.10385e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10229e+03    1.55996e+05    6.13896e+05   -3.52072e+04   -4.52067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49286e+04   -3.70125e+06    7.23426e+05   -2.97782e+06   -2.28405e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10142e+02   -2.06370e+02    2.28535e+01    4.58027e-06


DD  step 4084999  vol min/aver 0.669  load imb.: force  4.6%  pme mesh/force 0.615
           Step           Time
        4085000     8170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43652e+03    2.64241e+04    1.80843e+04    1.64638e+03   -4.02590e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11057e+03    1.56261e+05    6.12007e+05   -3.51882e+04   -4.51780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48793e+04   -3.70017e+06    7.23194e+05   -2.97698e+06   -2.28320e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10043e+02   -2.06147e+02    9.74712e+00    4.52403e-06


DD  step 4089999  vol min/aver 0.650  load imb.: force  4.0%  pme mesh/force 0.631
           Step           Time
        4090000     8180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56004e+03    2.61977e+04    1.82320e+04    1.68618e+03   -4.04853e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14877e+03    1.56310e+05    6.13261e+05   -3.52218e+04   -4.51609e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48827e+04   -3.69708e+06    7.20519e+05   -2.97656e+06   -2.28233e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08896e+02   -2.06541e+02    3.86766e+01    4.53176e-06


DD  step 4094999  vol min/aver 0.666  load imb.: force  3.4%  pme mesh/force 0.620
           Step           Time
        4095000     8190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61238e+03    2.65830e+04    1.79816e+04    1.61073e+03   -4.17114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22676e+03    1.55887e+05    6.13086e+05   -3.52904e+04   -4.52098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46897e+04   -3.70277e+06    7.20053e+05   -2.98271e+06   -2.28146e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08697e+02   -2.07346e+02    7.19371e+01    4.48517e-06


DD  step 4099999  vol min/aver 0.637  load imb.: force  3.9%  pme mesh/force 0.614
           Step           Time
        4100000     8200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58499e+03    2.67823e+04    1.81353e+04    1.57537e+03   -4.14285e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16045e+03    1.55610e+05    6.10032e+05   -3.52170e+04   -4.51636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48400e+04   -3.70100e+06    7.24548e+05   -2.97645e+06   -2.28066e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10624e+02   -2.06484e+02   -4.22951e+01    4.55664e-06


DD  step 4104999  vol min/aver 0.656  load imb.: force  4.1%  pme mesh/force 0.615
           Step           Time
        4105000     8210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53324e+03    2.63844e+04    1.80027e+04    1.59649e+03   -4.16493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.32413e+03    1.55642e+05    6.11789e+05   -3.52010e+04   -4.51914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47842e+04   -3.70245e+06    7.24246e+05   -2.97821e+06   -2.27980e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10494e+02   -2.06298e+02    2.57001e+01    4.49425e-06


DD  step 4109999  vol min/aver 0.647  load imb.: force  3.2%  pme mesh/force 0.616
           Step           Time
        4110000     8220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41434e+03    2.65732e+04    1.81785e+04    1.63083e+03   -4.13704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30958e+03    1.55358e+05    6.12967e+05   -3.52137e+04   -4.51877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47872e+04   -3.70090e+06    7.23472e+05   -2.97743e+06   -2.27899e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10162e+02   -2.06446e+02    7.31307e+01    4.59258e-06


DD  step 4114999  vol min/aver 0.655  load imb.: force  3.6%  pme mesh/force 0.609
           Step           Time
        4115000     8230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.81730e+03    2.61721e+04    1.82276e+04    1.60928e+03   -4.13951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14500e+03    1.56142e+05    6.10529e+05   -3.51353e+04   -4.51345e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47660e+04   -3.69732e+06    7.24113e+05   -2.97320e+06   -2.27812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10437e+02   -2.05529e+02   -3.01552e+01    4.46308e-06


DD  step 4119999  vol min/aver 0.640  load imb.: force  3.7%  pme mesh/force 0.627
           Step           Time
        4120000     8240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52258e+03    2.63642e+04    1.80550e+04    1.63239e+03   -4.22831e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.40839e+03    1.56120e+05    6.12041e+05   -3.51864e+04   -4.51541e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49329e+04   -3.69775e+06    7.22642e+05   -2.97511e+06   -2.27728e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09806e+02   -2.06126e+02    6.35030e+01    4.57964e-06


DD  step 4124999  vol min/aver 0.672  load imb.: force  4.0%  pme mesh/force 0.619
           Step           Time
        4125000     8250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.94329e+03    2.66840e+04    1.80531e+04    1.53362e+03   -4.15114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06437e+03    1.55876e+05    6.11472e+05   -3.52230e+04   -4.51419e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52484e+04   -3.69669e+06    7.25660e+05   -2.97103e+06   -2.27640e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11100e+02   -2.06555e+02    8.19081e+00    4.47421e-06


DD  step 4129999  vol min/aver 0.646  load imb.: force  4.2%  pme mesh/force 0.629
           Step           Time
        4130000     8260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73445e+03    2.67462e+04    1.79857e+04    1.56753e+03   -4.11434e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14780e+03    1.56144e+05    6.14954e+05   -3.51922e+04   -4.51990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48592e+04   -3.69907e+06    7.23704e+05   -2.97536e+06   -2.27556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10262e+02   -2.06195e+02    5.99989e+01    4.72966e-06


DD  step 4134999  vol min/aver 0.671  load imb.: force  3.5%  pme mesh/force 0.613
           Step           Time
        4135000     8270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60211e+03    2.67690e+04    1.79035e+04    1.54217e+03   -4.15302e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16849e+03    1.56117e+05    6.14008e+05   -3.52210e+04   -4.52033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49409e+04   -3.70066e+06    7.23962e+05   -2.97669e+06   -2.27472e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10372e+02   -2.06531e+02    6.31968e+01    4.71997e-06


DD  step 4139999  vol min/aver 0.650  load imb.: force  3.8%  pme mesh/force 0.605
           Step           Time
        4140000     8280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68540e+03    2.66528e+04    1.82835e+04    1.66087e+03   -4.17826e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04397e+03    1.56094e+05    6.11009e+05   -3.51545e+04   -4.51686e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47544e+04   -3.70001e+06    7.22218e+05   -2.97779e+06   -2.27388e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09625e+02   -2.05754e+02   -5.97972e+01    4.47225e-06


DD  step 4144999  vol min/aver 0.638  load imb.: force  4.6%  pme mesh/force 0.627
           Step           Time
        4145000     8290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71595e+03    2.65267e+04    1.80005e+04    1.63114e+03   -4.14524e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13316e+03    1.55690e+05    6.13733e+05   -3.51589e+04   -4.51652e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48919e+04   -3.69750e+06    7.22912e+05   -2.97459e+06   -2.27301e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09922e+02   -2.05804e+02    7.42267e+01    4.63804e-06


DD  step 4149999  vol min/aver 0.644  load imb.: force  4.2%  pme mesh/force 0.620
           Step           Time
        4150000     8300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33408e+03    2.69234e+04    1.80254e+04    1.66821e+03   -4.13556e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21768e+03    1.55858e+05    6.12212e+05   -3.51944e+04   -4.51604e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48152e+04   -3.69832e+06    7.23677e+05   -2.97464e+06   -2.27212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10250e+02   -2.06220e+02    3.55737e+01    4.77291e-06


DD  step 4154999  vol min/aver 0.634  load imb.: force  3.6%  pme mesh/force 0.627
           Step           Time
        4155000     8310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39783e+03    2.65540e+04    1.79743e+04    1.55866e+03   -4.14546e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22747e+03    1.56139e+05    6.09905e+05   -3.51375e+04   -4.51349e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46180e+04   -3.69840e+06    7.21324e+05   -2.97707e+06   -2.27133e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09242e+02   -2.05555e+02   -5.06695e+01    4.56231e-06


DD  step 4159999  vol min/aver 0.629  load imb.: force  3.7%  pme mesh/force 0.625
           Step           Time
        4160000     8320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59614e+03    2.64709e+04    1.81353e+04    1.68746e+03   -4.12402e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07264e+03    1.55751e+05    6.09548e+05   -3.51424e+04   -4.51603e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47975e+04   -3.70124e+06    7.22286e+05   -2.97896e+06   -2.27044e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09654e+02   -2.05612e+02   -1.18454e+02    4.50198e-06


DD  step 4164999  vol min/aver 0.634  load imb.: force  3.7%  pme mesh/force 0.620
           Step           Time
        4165000     8330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.79481e+03    2.67601e+04    1.78916e+04    1.66713e+03   -4.17245e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15988e+03    1.56111e+05    6.09454e+05   -3.51771e+04   -4.51540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49990e+04   -3.69991e+06    7.22424e+05   -2.97748e+06   -2.26953e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09713e+02   -2.06017e+02   -6.12178e+01    4.57104e-06


DD  step 4169999  vol min/aver 0.634  load imb.: force  5.1%  pme mesh/force 0.630
           Step           Time
        4170000     8340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61225e+03    2.64669e+04    1.82266e+04    1.51815e+03   -4.11319e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29412e+03    1.55656e+05    6.11491e+05   -3.51215e+04   -4.51574e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46848e+04   -3.69903e+06    7.21276e+05   -2.97775e+06   -2.26871e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09221e+02   -2.05367e+02    2.26795e+01    4.62365e-06


DD  step 4174999  vol min/aver 0.646  load imb.: force  3.4%  pme mesh/force 0.615
           Step           Time
        4175000     8350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43246e+03    2.68134e+04    1.80923e+04    1.62442e+03   -4.11029e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08417e+03    1.56173e+05    6.14082e+05   -3.51942e+04   -4.51969e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50954e+04   -3.69960e+06    7.23699e+05   -2.97590e+06   -2.26785e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10260e+02   -2.06217e+02    2.84234e+01    4.52174e-06


DD  step 4179999  vol min/aver 0.649  load imb.: force  4.8%  pme mesh/force 0.635
           Step           Time
        4180000     8360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55448e+03    2.63868e+04    1.81853e+04    1.58445e+03   -4.22240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03453e+03    1.55986e+05    6.15483e+05   -3.52480e+04   -4.52384e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47541e+04   -3.70334e+06    7.21168e+05   -2.98217e+06   -2.26699e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09175e+02   -2.06848e+02    8.69408e+01    4.65459e-06


DD  step 4184999  vol min/aver 0.667  load imb.: force  3.9%  pme mesh/force 0.622
           Step           Time
        4185000     8370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19934e+03    2.68858e+04    1.79770e+04    1.64886e+03   -4.08485e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23878e+03    1.56122e+05    6.10750e+05   -3.52033e+04   -4.51402e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50525e+04   -3.69743e+06    7.23829e+05   -2.97361e+06   -2.26617e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10315e+02   -2.06324e+02   -8.69942e+00    4.68243e-06


DD  step 4189999  vol min/aver 0.650  load imb.: force  5.1%  pme mesh/force 0.633
           Step           Time
        4190000     8380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57722e+03    2.62458e+04    1.81901e+04    1.67653e+03   -4.16356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04046e+03    1.56090e+05    6.10423e+05   -3.52008e+04   -4.51884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48002e+04   -3.70316e+06    7.19799e+05   -2.98336e+06   -2.26532e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08588e+02   -2.06295e+02   -7.14026e+01    4.55334e-06


DD  step 4194999  vol min/aver 0.660  load imb.: force  3.7%  pme mesh/force 0.609
           Step           Time
        4195000     8390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71963e+03    2.64257e+04    1.79374e+04    1.57532e+03   -4.12692e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13386e+03    1.56412e+05    6.07997e+05   -3.51900e+04   -4.51308e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50597e+04   -3.69913e+06    7.26614e+05   -2.97252e+06   -2.26450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11509e+02   -2.06169e+02   -6.00853e+01    4.49588e-06


DD  step 4199999  vol min/aver 0.638  load imb.: force  3.3%  pme mesh/force 0.615
           Step           Time
        4200000     8400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68866e+03    2.64952e+04    1.80792e+04    1.51990e+03   -4.09652e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05312e+03    1.56414e+05    6.09156e+05   -3.51536e+04   -4.51405e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47715e+04   -3.69913e+06    7.23229e+05   -2.97590e+06   -2.26367e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10058e+02   -2.05743e+02   -6.03069e+01    4.60410e-06


DD  step 4204999  vol min/aver 0.631  load imb.: force  4.0%  pme mesh/force 0.605
           Step           Time
        4205000     8410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32711e+03    2.61734e+04    1.82288e+04    1.60375e+03   -4.14491e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28515e+03    1.56797e+05    6.14954e+05   -3.51950e+04   -4.52342e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47770e+04   -3.70262e+06    7.22486e+05   -2.98013e+06   -2.26280e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09739e+02   -2.06227e+02    8.01670e+01    4.54585e-06


DD  step 4209999  vol min/aver 0.644  load imb.: force  4.0%  pme mesh/force 0.647
           Step           Time
        4210000     8420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55984e+03    2.67811e+04    1.80790e+04    1.60675e+03   -4.14766e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13351e+03    1.56273e+05    6.11193e+05   -3.51998e+04   -4.51822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47922e+04   -3.70115e+06    7.24247e+05   -2.97691e+06   -2.26191e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10494e+02   -2.06283e+02   -2.63960e+01    4.54541e-06


DD  step 4214999  vol min/aver 0.634  load imb.: force  4.2%  pme mesh/force 0.615
           Step           Time
        4215000     8430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37779e+03    2.68040e+04    1.81028e+04    1.63650e+03   -4.16117e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05407e+03    1.56401e+05    6.12866e+05   -3.52660e+04   -4.52017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46669e+04   -3.70169e+06    7.24037e+05   -2.97765e+06   -2.26104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10404e+02   -2.07058e+02    1.73678e+01    4.47936e-06


DD  step 4219999  vol min/aver 0.651  load imb.: force  3.3%  pme mesh/force 0.605
           Step           Time
        4220000     8440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33833e+03    2.66171e+04    1.80499e+04    1.49670e+03   -4.05688e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07083e+03    1.55760e+05    6.09537e+05   -3.51649e+04   -4.51535e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50119e+04   -3.70069e+06    7.23128e+05   -2.97756e+06   -2.26026e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10015e+02   -2.05874e+02   -7.96280e+01    4.59006e-06


DD  step 4224999  vol min/aver 0.638  load imb.: force  3.2%  pme mesh/force 0.615
           Step           Time
        4225000     8450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28220e+03    2.66007e+04    1.79909e+04    1.64505e+03   -3.97823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.32163e+03    1.56086e+05    6.16012e+05   -3.52311e+04   -4.52323e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45072e+04   -3.70200e+06    7.25090e+05   -2.97690e+06   -2.25933e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10856e+02   -2.06649e+02    9.66052e+01    4.71397e-06


DD  step 4229999  vol min/aver 0.641  load imb.: force  3.7%  pme mesh/force 0.622
           Step           Time
        4230000     8460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68123e+03    2.61701e+04    1.79617e+04    1.62036e+03   -4.07478e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97677e+03    1.56310e+05    6.09461e+05   -3.52016e+04   -4.51441e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48371e+04   -3.69967e+06    7.23754e+05   -2.97592e+06   -2.25856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10283e+02   -2.06304e+02   -4.57390e+01    4.69700e-06


DD  step 4234999  vol min/aver 0.621  load imb.: force  3.9%  pme mesh/force 0.617
           Step           Time
        4235000     8470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.93586e+03    2.65847e+04    1.81597e+04    1.59927e+03   -4.07366e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07014e+03    1.55980e+05    6.11330e+05   -3.51560e+04   -4.51546e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48603e+04   -3.69817e+06    7.23376e+05   -2.97479e+06   -2.25768e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10121e+02   -2.05770e+02   -4.37709e+01    4.57724e-06


DD  step 4239999  vol min/aver 0.644  load imb.: force  4.1%  pme mesh/force 0.621
           Step           Time
        4240000     8480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66984e+03    2.65293e+04    1.80918e+04    1.55987e+03   -4.00876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16068e+03    1.56071e+05    6.10484e+05   -3.52100e+04   -4.51629e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48641e+04   -3.70008e+06    7.20676e+05   -2.97940e+06   -2.25679e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08964e+02   -2.06403e+02   -4.49099e+01    4.50049e-06


DD  step 4244999  vol min/aver 0.629  load imb.: force  4.4%  pme mesh/force 0.627
           Step           Time
        4245000     8490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56324e+03    2.66559e+04    1.79686e+04    1.68511e+03   -4.10032e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05821e+03    1.55727e+05    6.13885e+05   -3.52249e+04   -4.51949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50393e+04   -3.70024e+06    7.20475e+05   -2.97976e+06   -2.25592e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08878e+02   -2.06577e+02    3.62102e+01    4.48230e-06


DD  step 4249999  vol min/aver 0.645  load imb.: force  3.6%  pme mesh/force 0.620
           Step           Time
        4250000     8500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53053e+03    2.65044e+04    1.82098e+04    1.59028e+03   -4.15145e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24143e+03    1.56435e+05    6.14013e+05   -3.51614e+04   -4.52086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47679e+04   -3.70088e+06    7.20480e+05   -2.98040e+06   -2.25505e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08880e+02   -2.05834e+02    6.36377e+01    4.49355e-06


DD  step 4254999  vol min/aver 0.603  load imb.: force  4.7%  pme mesh/force 0.629
           Step           Time
        4255000     8510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31335e+03    2.65778e+04    1.81832e+04    1.53246e+03   -4.06936e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17037e+03    1.56168e+05    6.13566e+05   -3.51844e+04   -4.52031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48147e+04   -3.70123e+06    7.19054e+05   -2.98218e+06   -2.25419e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08268e+02   -2.06103e+02    1.51309e+01    4.65864e-06


DD  step 4259999  vol min/aver 0.633  load imb.: force  3.3%  pme mesh/force 0.628
           Step           Time
        4260000     8520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.85684e+03    2.65701e+04    1.79690e+04    1.64502e+03   -4.07924e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13103e+03    1.56259e+05    6.12118e+05   -3.51469e+04   -4.51713e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49021e+04   -3.69890e+06    7.20937e+05   -2.97797e+06   -2.25339e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09076e+02   -2.05664e+02   -1.83011e+01    4.39357e-06


DD  step 4264999  vol min/aver 0.642  load imb.: force  3.3%  pme mesh/force 0.615
           Step           Time
        4265000     8530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64795e+03    2.68249e+04    1.81076e+04    1.69212e+03   -3.95778e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87904e+03    1.56110e+05    6.11305e+05   -3.50916e+04   -4.51205e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51224e+04   -3.69441e+06    7.25233e+05   -2.96918e+06   -2.25261e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10917e+02   -2.05019e+02   -5.68953e+01    4.49770e-06


DD  step 4269999  vol min/aver 0.621  load imb.: force  3.6%  pme mesh/force 0.644
           Step           Time
        4270000     8540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.82490e+03    2.61970e+04    1.81287e+04    1.65886e+03   -4.06031e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08623e+03    1.56449e+05    6.12288e+05   -3.51886e+04   -4.51595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48137e+04   -3.69775e+06    7.23387e+05   -2.97436e+06   -2.25175e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10126e+02   -2.06152e+02   -1.84776e+01    4.62162e-06


DD  step 4274999  vol min/aver 0.640  load imb.: force  6.1%  pme mesh/force 0.634
           Step           Time
        4275000     8550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38107e+03    2.62776e+04    1.80560e+04    1.62490e+03   -4.04818e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16767e+03    1.56319e+05    6.14303e+05   -3.51987e+04   -4.52314e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47660e+04   -3.70350e+06    7.19715e+05   -2.98378e+06   -2.25088e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08551e+02   -2.06270e+02    3.00928e+01    4.63871e-06


DD  step 4279999  vol min/aver 0.659  load imb.: force  4.7%  pme mesh/force 0.652
           Step           Time
        4280000     8560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37290e+03    2.68067e+04    1.80253e+04    1.57507e+03   -3.98075e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11007e+03    1.56202e+05    6.13307e+05   -3.52321e+04   -4.51881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46894e+04   -3.69993e+06    7.24013e+05   -2.97592e+06   -2.25008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10394e+02   -2.06662e+02    1.22851e+01    4.60447e-06


DD  step 4284999  vol min/aver 0.662  load imb.: force  4.7%  pme mesh/force 0.627
           Step           Time
        4285000     8570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38085e+03    2.70340e+04    1.80656e+04    1.64662e+03   -4.07393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15133e+03    1.56263e+05    6.13524e+05   -3.52153e+04   -4.51604e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48009e+04   -3.69646e+06    7.24563e+05   -2.97190e+06   -2.24916e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10630e+02   -2.06465e+02    8.69479e+01    4.44316e-06


DD  step 4289999  vol min/aver 0.629  load imb.: force  4.2%  pme mesh/force 0.633
           Step           Time
        4290000     8580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39827e+03    2.66518e+04    1.80746e+04    1.59394e+03   -4.03154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07266e+03    1.55884e+05    6.11951e+05   -3.51623e+04   -4.51683e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46614e+04   -3.69974e+06    7.23598e+05   -2.97614e+06   -2.24839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10216e+02   -2.05844e+02   -2.91552e+01    4.67240e-06


DD  step 4294999  vol min/aver 0.642  load imb.: force  3.1%  pme mesh/force 0.606
           Step           Time
        4295000     8590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34846e+03    2.68071e+04    1.81367e+04    1.74338e+03   -4.04322e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11296e+03    1.56325e+05    6.10633e+05   -3.51805e+04   -4.51720e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46378e+04   -3.70068e+06    7.23887e+05   -2.97679e+06   -2.24748e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10340e+02   -2.06057e+02   -3.21500e+01    4.56791e-06

Writing checkpoint, step 4298950 at Tue Jan 31 13:10:39 2023



DD  step 4299999  vol min/aver 0.653  load imb.: force  4.1%  pme mesh/force 0.625
           Step           Time
        4300000     8600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76083e+03    2.68367e+04    1.80819e+04    1.62934e+03   -4.06900e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08494e+03    1.55760e+05    6.13287e+05   -3.51274e+04   -4.51414e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51028e+04   -3.69479e+06    7.23151e+05   -2.97164e+06   -2.24657e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10025e+02   -2.05436e+02    2.41667e+01    4.46048e-06


DD  step 4304999  vol min/aver 0.658  load imb.: force  5.0%  pme mesh/force 0.638
           Step           Time
        4305000     8610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66578e+03    2.63575e+04    1.81834e+04    1.59307e+03   -4.18761e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08271e+03    1.55830e+05    6.12956e+05   -3.52525e+04   -4.52151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47362e+04   -3.70355e+06    7.22070e+05   -2.98148e+06   -2.24577e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09561e+02   -2.06900e+02   -1.11139e+01    4.58039e-06


DD  step 4309999  vol min/aver 0.644  load imb.: force  4.1%  pme mesh/force 0.614
           Step           Time
        4310000     8620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44120e+03    2.67175e+04    1.81902e+04    1.67774e+03   -4.15111e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14130e+03    1.55831e+05    6.12256e+05   -3.51163e+04   -4.51472e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48901e+04   -3.69684e+06    7.21056e+05   -2.97579e+06   -2.24495e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09126e+02   -2.05307e+02   -2.83254e+01    4.47463e-06


DD  step 4314999  vol min/aver 0.656  load imb.: force  3.4%  pme mesh/force 0.612
           Step           Time
        4315000     8630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54529e+03    2.62855e+04    1.81372e+04    1.60189e+03   -4.10559e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23420e+03    1.55295e+05    6.13093e+05   -3.51842e+04   -4.51677e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49265e+04   -3.69894e+06    7.21561e+05   -2.97738e+06   -2.24409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09343e+02   -2.06100e+02    1.90653e+01    4.47747e-06


DD  step 4319999  vol min/aver 0.645  load imb.: force  3.3%  pme mesh/force 0.610
           Step           Time
        4320000     8640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49313e+03    2.64220e+04    1.81771e+04    1.66858e+03   -4.01026e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06356e+03    1.56208e+05    6.09199e+05   -3.51440e+04   -4.51112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50746e+04   -3.69597e+06    7.24209e+05   -2.97176e+06   -2.24332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10478e+02   -2.05631e+02   -6.55018e+01    4.56714e-06


DD  step 4324999  vol min/aver 0.643  load imb.: force  3.7%  pme mesh/force 0.644
           Step           Time
        4325000     8650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58636e+03    2.64349e+04    1.81744e+04    1.78204e+03   -4.10017e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20450e+03    1.56105e+05    6.12968e+05   -3.51503e+04   -4.51501e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48746e+04   -3.69613e+06    7.23781e+05   -2.97235e+06   -2.24246e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10295e+02   -2.05704e+02    1.92696e+01    4.46868e-06


DD  step 4329999  vol min/aver 0.661  load imb.: force  3.6%  pme mesh/force 0.609
           Step           Time
        4330000     8660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45076e+03    2.66683e+04    1.81037e+04    1.62356e+03   -4.10723e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07105e+03    1.56751e+05    6.11674e+05   -3.51373e+04   -4.51742e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47818e+04   -3.69954e+06    7.22464e+05   -2.97707e+06   -2.24155e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09730e+02   -2.05552e+02   -5.68875e+01    4.54910e-06


DD  step 4334999  vol min/aver 0.637  load imb.: force  3.9%  pme mesh/force 0.626
           Step           Time
        4335000     8670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68604e+03    2.72006e+04    1.80726e+04    1.58306e+03   -4.09282e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13787e+03    1.55208e+05    6.07800e+05   -3.51553e+04   -4.51033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49061e+04   -3.69699e+06    7.23322e+05   -2.97367e+06   -2.24073e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10098e+02   -2.05762e+02   -9.06863e+01    4.47550e-06


DD  step 4339999  vol min/aver 0.629  load imb.: force  4.3%  pme mesh/force 0.621
           Step           Time
        4340000     8680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50819e+03    2.60919e+04    1.82180e+04    1.64397e+03   -4.04554e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14303e+03    1.56453e+05    6.12257e+05   -3.51873e+04   -4.51822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45726e+04   -3.70056e+06    7.24474e+05   -2.97609e+06   -2.23993e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10592e+02   -2.06137e+02    2.54478e+01    4.59035e-06


DD  step 4344999  vol min/aver 0.679  load imb.: force  3.9%  pme mesh/force 0.610
           Step           Time
        4345000     8690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62555e+03    2.66499e+04    1.81789e+04    1.58704e+03   -4.20778e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00431e+03    1.56260e+05    6.16279e+05   -3.51604e+04   -4.52468e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49045e+04   -3.70256e+06    7.24894e+05   -2.97767e+06   -2.23904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10772e+02   -2.05822e+02   -9.57642e-01    4.49979e-06


DD  step 4349999  vol min/aver 0.645  load imb.: force  4.0%  pme mesh/force 0.615
           Step           Time
        4350000     8700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56716e+03    2.66622e+04    1.81011e+04    1.53523e+03   -4.19928e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26794e+03    1.56083e+05    6.09501e+05   -3.51736e+04   -4.51129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47098e+04   -3.69624e+06    7.24447e+05   -2.97179e+06   -2.23820e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10580e+02   -2.05976e+02   -1.39632e+00    4.56177e-06


DD  step 4354999  vol min/aver 0.667  load imb.: force  4.5%  pme mesh/force 0.623
           Step           Time
        4355000     8710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74270e+03    2.62886e+04    1.79254e+04    1.60577e+03   -4.11421e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15060e+03    1.55664e+05    6.12533e+05   -3.51538e+04   -4.51886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48372e+04   -3.70138e+06    7.20727e+05   -2.98065e+06   -2.23735e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08985e+02   -2.05745e+02   -1.27225e+01    4.53530e-06


DD  step 4359999  vol min/aver 0.659  load imb.: force  3.6%  pme mesh/force 0.618
           Step           Time
        4360000     8720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43065e+03    2.65510e+04    1.80320e+04    1.59165e+03   -4.14654e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08229e+03    1.56250e+05    6.10727e+05   -3.51972e+04   -4.51811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46905e+04   -3.70210e+06    7.22102e+05   -2.98000e+06   -2.23648e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09575e+02   -2.06253e+02   -5.24981e+01    4.65213e-06


DD  step 4364999  vol min/aver 0.666  load imb.: force  3.8%  pme mesh/force 0.640
           Step           Time
        4365000     8730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45449e+03    2.63797e+04    1.81575e+04    1.59273e+03   -4.21978e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.34846e+03    1.55994e+05    6.10298e+05   -3.51184e+04   -4.51365e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51251e+04   -3.69764e+06    7.20510e+05   -2.97713e+06   -2.23557e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08893e+02   -2.05331e+02   -3.89017e+01    4.53989e-06


DD  step 4369999  vol min/aver 0.675  load imb.: force  4.4%  pme mesh/force 0.642
           Step           Time
        4370000     8740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76783e+03    2.67501e+04    1.82010e+04    1.65397e+03   -4.16280e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10258e+03    1.55750e+05    6.13196e+05   -3.51506e+04   -4.52034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47181e+04   -3.70152e+06    7.23823e+05   -2.97769e+06   -2.23476e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10313e+02   -2.05707e+02   -5.93111e+00    4.47631e-06


DD  step 4374999  vol min/aver 0.667  load imb.: force  4.6%  pme mesh/force 0.632
           Step           Time
        4375000     8750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62785e+03    2.62632e+04    1.82746e+04    1.66956e+03   -4.16967e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30167e+03    1.56116e+05    6.12899e+05   -3.51698e+04   -4.51944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51056e+04   -3.70052e+06    7.23554e+05   -2.97696e+06   -2.23396e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10197e+02   -2.05932e+02    7.98497e+00    4.49064e-06


DD  step 4379999  vol min/aver 0.637  load imb.: force  3.3%  pme mesh/force 0.644
           Step           Time
        4380000     8760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.89530e+03    2.64907e+04    1.82533e+04    1.60195e+03   -4.26814e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06521e+03    1.55804e+05    6.14796e+05   -3.52003e+04   -4.52173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49624e+04   -3.70133e+06    7.23603e+05   -2.97772e+06   -2.23310e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10218e+02   -2.06288e+02    6.80057e+00    4.57416e-06


DD  step 4384999  vol min/aver 0.670  load imb.: force  3.9%  pme mesh/force 0.608
           Step           Time
        4385000     8770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.80831e+03    2.67302e+04    1.81565e+04    1.68827e+03   -4.15011e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11046e+03    1.55525e+05    6.12820e+05   -3.51937e+04   -4.52015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47728e+04   -3.70189e+06    7.24030e+05   -2.97786e+06   -2.23219e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10402e+02   -2.06212e+02   -1.72249e+01    4.50139e-06


DD  step 4389999  vol min/aver 0.650  load imb.: force  5.2%  pme mesh/force 0.642
           Step           Time
        4390000     8780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51704e+03    2.62469e+04    1.83067e+04    1.62054e+03   -4.03874e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08760e+03    1.56063e+05    6.12728e+05   -3.51375e+04   -4.52013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47448e+04   -3.70199e+06    7.23943e+05   -2.97804e+06   -2.23135e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10364e+02   -2.05554e+02   -1.10538e+01    4.36544e-06


DD  step 4394999  vol min/aver 0.670  load imb.: force  3.7%  pme mesh/force 0.618
           Step           Time
        4395000     8790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.83705e+03    2.65236e+04    1.85797e+04    1.62794e+03   -4.14154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07492e+03    1.56007e+05    6.11129e+05   -3.51385e+04   -4.51750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48005e+04   -3.70020e+06    7.23680e+05   -2.97652e+06   -2.23054e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10251e+02   -2.05566e+02   -7.37411e+01    4.56181e-06


DD  step 4399999  vol min/aver 0.648  load imb.: force  3.5%  pme mesh/force 0.616
           Step           Time
        4400000     8800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40497e+03    2.62129e+04    1.80187e+04    1.64836e+03   -4.11763e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16206e+03    1.56656e+05    6.14046e+05   -3.51992e+04   -4.52175e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49145e+04   -3.70200e+06    7.20847e+05   -2.98115e+06   -2.22966e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09037e+02   -2.06276e+02    4.49616e+01    4.57831e-06


DD  step 4404999  vol min/aver 0.656  load imb.: force  4.4%  pme mesh/force 0.604
           Step           Time
        4405000     8810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59959e+03    2.61127e+04    1.80711e+04    1.64383e+03   -4.05277e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08846e+03    1.56263e+05    6.09362e+05   -3.51421e+04   -4.51250e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48830e+04   -3.69767e+06    7.22222e+05   -2.97545e+06   -2.22884e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09626e+02   -2.05608e+02   -6.37488e+01    4.45717e-06


DD  step 4409999  vol min/aver 0.666  load imb.: force  3.3%  pme mesh/force 0.613
           Step           Time
        4410000     8820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.87044e+03    2.61224e+04    1.80425e+04    1.52282e+03   -4.11831e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02543e+03    1.56748e+05    6.10329e+05   -3.51848e+04   -4.51601e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47195e+04   -3.69994e+06    7.22925e+05   -2.97701e+06   -2.22789e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09928e+02   -2.06108e+02   -2.38940e+01    4.45146e-06


DD  step 4414999  vol min/aver 0.676  load imb.: force  3.9%  pme mesh/force 0.619
           Step           Time
        4415000     8830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50568e+03    2.65026e+04    1.80224e+04    1.60038e+03   -4.22437e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17752e+03    1.56392e+05    6.10939e+05   -3.51310e+04   -4.51463e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49196e+04   -3.69793e+06    7.23506e+05   -2.97442e+06   -2.22711e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10177e+02   -2.05479e+02   -1.81976e+01    4.54692e-06


DD  step 4419999  vol min/aver 0.669  load imb.: force  4.1%  pme mesh/force 0.614
           Step           Time
        4420000     8840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.00491e+04    2.63393e+04    1.77981e+04    1.50994e+03   -4.06651e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16919e+03    1.55833e+05    6.11681e+05   -3.51707e+04   -4.51806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50003e+04   -3.70092e+06    7.23354e+05   -2.97756e+06   -2.22621e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10112e+02   -2.05943e+02   -3.74338e+01    4.47835e-06


DD  step 4424999  vol min/aver 0.632  load imb.: force  6.7%  pme mesh/force 0.675
           Step           Time
        4425000     8850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66473e+03    2.64354e+04    1.79555e+04    1.58830e+03   -3.96706e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17671e+03    1.55889e+05    6.12819e+05   -3.51614e+04   -4.51703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49042e+04   -3.69873e+06    7.22059e+05   -2.97667e+06   -2.22541e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09557e+02   -2.05834e+02    2.78194e+01    4.56396e-06


DD  step 4429999  vol min/aver 0.656  load imb.: force  3.6%  pme mesh/force 0.625
           Step           Time
        4430000     8860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34497e+03    2.63473e+04    1.81088e+04    1.60634e+03   -4.13711e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13445e+03    1.56089e+05    6.12501e+05   -3.51228e+04   -4.51830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49088e+04   -3.70052e+06    7.20860e+05   -2.97966e+06   -2.22451e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09043e+02   -2.05383e+02   -1.15688e+01    4.50622e-06


DD  step 4434999  vol min/aver 0.623  load imb.: force  3.2%  pme mesh/force 0.618
           Step           Time
        4435000     8870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62425e+03    2.63751e+04    1.81946e+04    1.58482e+03   -4.07002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16278e+03    1.56438e+05    6.12522e+05   -3.51741e+04   -4.51827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48342e+04   -3.69978e+06    7.22558e+05   -2.97722e+06   -2.22364e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09771e+02   -2.05982e+02   -2.72032e+01    4.53127e-06


DD  step 4439999  vol min/aver 0.652  load imb.: force  3.7%  pme mesh/force 0.613
           Step           Time
        4440000     8880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58532e+03    2.65420e+04    1.83270e+04    1.63126e+03   -4.30013e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25360e+03    1.55964e+05    6.12434e+05   -3.52159e+04   -4.51692e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46966e+04   -3.69901e+06    7.21865e+05   -2.97714e+06   -2.22276e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09473e+02   -2.06471e+02    4.23765e+01    4.48429e-06


DD  step 4444999  vol min/aver 0.631  load imb.: force  4.9%  pme mesh/force 0.617
           Step           Time
        4445000     8890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54409e+03    2.61536e+04    1.80426e+04    1.51431e+03   -4.12081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12523e+03    1.56256e+05    6.18433e+05   -3.51972e+04   -4.52497e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48790e+04   -3.70134e+06    7.25632e+05   -2.97571e+06   -2.22197e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11088e+02   -2.06253e+02    1.41275e+02    4.62460e-06


DD  step 4449999  vol min/aver 0.647  load imb.: force  4.2%  pme mesh/force 0.610
           Step           Time
        4450000     8900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42239e+03    2.65450e+04    1.82006e+04    1.73376e+03   -4.12868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12975e+03    1.56148e+05    6.09342e+05   -3.51459e+04   -4.51240e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48970e+04   -3.69726e+06    7.23398e+05   -2.97386e+06   -2.22109e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10130e+02   -2.05652e+02   -3.36855e+01    4.49116e-06


DD  step 4454999  vol min/aver 0.626  load imb.: force  2.9%  pme mesh/force 0.633
           Step           Time
        4455000     8910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58709e+03    2.58756e+04    1.80218e+04    1.58858e+03   -4.15228e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13472e+03    1.56495e+05    6.14334e+05   -3.51889e+04   -4.52045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47385e+04   -3.70101e+06    7.20688e+05   -2.98033e+06   -2.22025e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08969e+02   -2.06155e+02    1.60611e+01    4.43638e-06


DD  step 4459999  vol min/aver 0.634  load imb.: force  4.3%  pme mesh/force 0.624
           Step           Time
        4460000     8920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62598e+03    2.59125e+04    1.79523e+04    1.57918e+03   -4.27208e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15333e+03    1.56459e+05    6.10679e+05   -3.51033e+04   -4.51622e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48686e+04   -3.70036e+06    7.19454e+05   -2.98091e+06   -2.21935e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08440e+02   -2.05155e+02   -9.13458e+01    4.48325e-06


DD  step 4464999  vol min/aver 0.639  load imb.: force  4.1%  pme mesh/force 0.623
           Step           Time
        4465000     8930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44365e+03    2.61764e+04    1.81397e+04    1.55442e+03   -4.06193e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27570e+03    1.55983e+05    6.09341e+05   -3.51591e+04   -4.51478e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47259e+04   -3.70036e+06    7.22979e+05   -2.97738e+06   -2.21857e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09951e+02   -2.05807e+02   -2.97798e+01    4.55092e-06


DD  step 4469999  vol min/aver 0.659  load imb.: force  4.3%  pme mesh/force 0.612
           Step           Time
        4470000     8940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62959e+03    2.64844e+04    1.79715e+04    1.65066e+03   -4.10472e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05330e+03    1.55513e+05    6.10134e+05   -3.51726e+04   -4.51767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50396e+04   -3.70247e+06    7.20861e+05   -2.98161e+06   -2.21770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09043e+02   -2.05964e+02   -5.14148e+01    4.51144e-06


DD  step 4474999  vol min/aver 0.658  load imb.: force  5.0%  pme mesh/force 0.628
           Step           Time
        4475000     8950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74970e+03    2.63777e+04    1.80599e+04    1.62630e+03   -4.14153e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06835e+03    1.55699e+05    6.14167e+05   -3.51813e+04   -4.52127e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48200e+04   -3.70202e+06    7.22105e+05   -2.97992e+06   -2.21682e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09576e+02   -2.06066e+02   -2.59758e+00    4.46816e-06


DD  step 4479999  vol min/aver 0.616  load imb.: force  5.2%  pme mesh/force 0.637
           Step           Time
        4480000     8960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28655e+03    2.65899e+04    1.81320e+04    1.57814e+03   -4.03365e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15003e+03    1.56081e+05    6.13358e+05   -3.52042e+04   -4.52175e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49306e+04   -3.70289e+06    7.25297e+05   -2.97759e+06   -2.21599e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10945e+02   -2.06334e+02    4.38184e+01    4.57212e-06


DD  step 4484999  vol min/aver 0.640  load imb.: force  4.3%  pme mesh/force 0.631
           Step           Time
        4485000     8970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55001e+03    2.66376e+04    1.81549e+04    1.52498e+03   -4.20194e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01833e+03    1.56056e+05    6.09792e+05   -3.51353e+04   -4.51390e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49820e+04   -3.69852e+06    7.25319e+05   -2.97320e+06   -2.21522e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10954e+02   -2.05529e+02   -6.53687e+01    4.54721e-06


DD  step 4489999  vol min/aver 0.668  load imb.: force  4.1%  pme mesh/force 0.623
           Step           Time
        4490000     8980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48937e+03    2.66671e+04    1.80433e+04    1.54320e+03   -4.16362e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06246e+03    1.55560e+05    6.12605e+05   -3.52083e+04   -4.52065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44467e+04   -3.70360e+06    7.22601e+05   -2.98100e+06   -2.21432e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09789e+02   -2.06383e+02    1.59793e+01    4.35676e-06


DD  step 4494999  vol min/aver 0.638  load imb.: force  3.9%  pme mesh/force 0.631
           Step           Time
        4495000     8990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47307e+03    2.65594e+04    1.82126e+04    1.59309e+03   -4.17354e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07262e+03    1.56484e+05    6.12689e+05   -3.52306e+04   -4.51965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50368e+04   -3.70094e+06    7.22522e+05   -2.97841e+06   -2.21342e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09755e+02   -2.06644e+02    2.57782e+01    4.45737e-06


DD  step 4499999  vol min/aver 0.635  load imb.: force  3.9%  pme mesh/force 0.616
           Step           Time
        4500000     9000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.87826e+03    2.59047e+04    1.79799e+04    1.63208e+03   -4.11410e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18417e+03    1.55518e+05    6.12903e+05   -3.51624e+04   -4.52282e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48252e+04   -3.70527e+06    7.21790e+05   -2.98348e+06   -2.21266e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09441e+02   -2.05846e+02   -1.78740e+01    4.46669e-06


DD  step 4504999  vol min/aver 0.629  load imb.: force  4.2%  pme mesh/force 0.614
           Step           Time
        4505000     9010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.80477e+03    2.62346e+04    1.82775e+04    1.67650e+03   -4.16368e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14571e+03    1.56220e+05    6.09564e+05   -3.51561e+04   -4.51379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50766e+04   -3.69811e+06    7.23357e+05   -2.97476e+06   -2.21175e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10113e+02   -2.05772e+02   -4.15056e+01    4.52226e-06


DD  step 4509999  vol min/aver 0.629  load imb.: force  3.9%  pme mesh/force 0.623
           Step           Time
        4510000     9020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48722e+03    2.64110e+04    1.81380e+04    1.57514e+03   -4.12021e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15608e+03    1.56498e+05    6.13698e+05   -3.52277e+04   -4.52243e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48660e+04   -3.70295e+06    7.21826e+05   -2.98112e+06   -2.21090e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09457e+02   -2.06610e+02    5.46999e+01    4.53404e-06


DD  step 4514999  vol min/aver 0.645  load imb.: force  3.2%  pme mesh/force 0.604
           Step           Time
        4515000     9030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.79592e+03    2.68862e+04    1.81784e+04    1.64346e+03   -4.19947e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18040e+03    1.55796e+05    6.13272e+05   -3.52000e+04   -4.51653e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47581e+04   -3.69742e+06    7.24561e+05   -2.97285e+06   -2.21009e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10629e+02   -2.06286e+02    3.39556e+01    4.61731e-06


DD  step 4519999  vol min/aver 0.654  load imb.: force  3.8%  pme mesh/force 0.629
           Step           Time
        4520000     9040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65790e+03    2.62783e+04    1.82115e+04    1.54359e+03   -4.13053e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09178e+03    1.56006e+05    6.13370e+05   -3.51547e+04   -4.51968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48484e+04   -3.70095e+06    7.21864e+05   -2.97909e+06   -2.20922e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09473e+02   -2.05756e+02   -2.51680e+01    4.52306e-06


DD  step 4524999  vol min/aver 0.623  load imb.: force  3.8%  pme mesh/force 0.606
           Step           Time
        4525000     9050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69658e+03    2.67782e+04    1.79284e+04    1.51780e+03   -4.15098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.84964e+03    1.56221e+05    6.08452e+05   -3.51596e+04   -4.51052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48076e+04   -3.69658e+06    7.24041e+05   -2.97254e+06   -2.20844e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10406e+02   -2.05813e+02   -7.31962e+01    4.54376e-06


DD  step 4529999  vol min/aver 0.621  load imb.: force  3.3%  pme mesh/force 0.620
           Step           Time
        4530000     9060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70490e+03    2.65694e+04    1.82189e+04    1.53836e+03   -4.13974e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08111e+03    1.56261e+05    6.10520e+05   -3.51812e+04   -4.51748e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49629e+04   -3.70095e+06    7.24638e+05   -2.97631e+06   -2.20756e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10662e+02   -2.06065e+02   -3.80969e+01    4.50843e-06


DD  step 4534999  vol min/aver 0.646  load imb.: force  3.7%  pme mesh/force 0.603
           Step           Time
        4535000     9070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57008e+03    2.71834e+04    1.82950e+04    1.60397e+03   -4.17262e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06632e+03    1.55496e+05    6.11799e+05   -3.51125e+04   -4.51263e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52280e+04   -3.69467e+06    7.23885e+05   -2.97079e+06   -2.20665e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10339e+02   -2.05263e+02   -1.95594e+01    4.50292e-06

Writing checkpoint, step 4538100 at Tue Jan 31 13:25:39 2023



DD  step 4539999  vol min/aver 0.619  load imb.: force  4.2%  pme mesh/force 0.635
           Step           Time
        4540000     9080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48015e+03    2.63217e+04    1.81312e+04    1.66156e+03   -4.20744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28303e+03    1.56857e+05    6.13357e+05   -3.52052e+04   -4.52090e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47529e+04   -3.70146e+06    7.22168e+05   -2.97930e+06   -2.20586e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09603e+02   -2.06346e+02    4.00275e+01    4.40175e-06


DD  step 4544999  vol min/aver 0.630  load imb.: force  3.7%  pme mesh/force 0.626
           Step           Time
        4545000     9090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36282e+03    2.65081e+04    1.80262e+04    1.60393e+03   -4.10217e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19455e+03    1.56118e+05    6.13568e+05   -3.51386e+04   -4.52075e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48206e+04   -3.70179e+06    7.20542e+05   -2.98125e+06   -2.20498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08906e+02   -2.05568e+02    1.53450e+01    4.42122e-06


DD  step 4549999  vol min/aver 0.632  load imb.: force  3.9%  pme mesh/force 0.603
           Step           Time
        4550000     9100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43688e+03    2.64785e+04    1.82081e+04    1.64593e+03   -4.21629e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18241e+03    1.55846e+05    6.13245e+05   -3.51398e+04   -4.51872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50859e+04   -3.69995e+06    7.23744e+05   -2.97621e+06   -2.20413e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10279e+02   -2.05582e+02    3.21076e+01    4.57583e-06


DD  step 4554999  vol min/aver 0.653  load imb.: force  4.5%  pme mesh/force 0.616
           Step           Time
        4555000     9110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74988e+03    2.64889e+04    1.80680e+04    1.66728e+03   -4.08427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02658e+03    1.55709e+05    6.14727e+05   -3.51663e+04   -4.51950e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50202e+04   -3.69929e+06    7.24520e+05   -2.97477e+06   -2.20334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10611e+02   -2.05891e+02    4.02588e+01    4.49528e-06


DD  step 4559999  vol min/aver 0.669  load imb.: force  3.3%  pme mesh/force 0.602
           Step           Time
        4560000     9120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68925e+03    2.68029e+04    1.81783e+04    1.63341e+03   -4.10738e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13087e+03    1.55674e+05    6.11966e+05   -3.51706e+04   -4.51518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52342e+04   -3.69715e+06    7.23392e+05   -2.97376e+06   -2.20246e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10128e+02   -2.05942e+02   -3.65858e+01    4.49375e-06


DD  step 4564999  vol min/aver 0.655  load imb.: force  4.7%  pme mesh/force 0.633
           Step           Time
        4565000     9130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59656e+03    2.66948e+04    1.79681e+04    1.69149e+03   -4.13939e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11488e+03    1.55816e+05    6.16112e+05   -3.52529e+04   -4.52225e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45314e+04   -3.70112e+06    7.22164e+05   -2.97895e+06   -2.20160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09601e+02   -2.06905e+02    8.91683e+01    4.42956e-06


DD  step 4569999  vol min/aver 0.634  load imb.: force  4.2%  pme mesh/force 0.617
           Step           Time
        4570000     9140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49781e+03    2.62097e+04    1.81351e+04    1.58135e+03   -4.09824e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16982e+03    1.56147e+05    6.12840e+05   -3.52005e+04   -4.51996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48988e+04   -3.70178e+06    7.19927e+05   -2.98185e+06   -2.20077e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08642e+02   -2.06291e+02    1.31288e+01    4.49939e-06


DD  step 4574999  vol min/aver 0.619  load imb.: force  4.1%  pme mesh/force 0.622
           Step           Time
        4575000     9150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75568e+03    2.65539e+04    1.82034e+04    1.62326e+03   -4.10577e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99440e+03    1.56098e+05    6.13870e+05   -3.51729e+04   -4.52289e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48332e+04   -3.70324e+06    7.20207e+05   -2.98303e+06   -2.19983e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08762e+02   -2.05969e+02    1.61041e+00    4.51465e-06


DD  step 4579999  vol min/aver 0.619  load imb.: force  5.0%  pme mesh/force 0.624
           Step           Time
        4580000     9160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54308e+03    2.69883e+04    1.81142e+04    1.66281e+03   -4.16251e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07484e+03    1.55935e+05    6.10419e+05   -3.52416e+04   -4.51268e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49131e+04   -3.69644e+06    7.23869e+05   -2.97257e+06   -2.19900e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10332e+02   -2.06772e+02    4.41304e+00    4.63517e-06


DD  step 4584999  vol min/aver 0.630  load imb.: force  3.8%  pme mesh/force 0.627
           Step           Time
        4585000     9170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21568e+03    2.66075e+04    1.78387e+04    1.60337e+03   -4.07247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12574e+03    1.56303e+05    6.09003e+05   -3.51248e+04   -4.51363e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48451e+04   -3.69929e+06    7.23358e+05   -2.97593e+06   -2.19825e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10114e+02   -2.05406e+02   -4.95309e+01    4.45653e-06


DD  step 4589999  vol min/aver 0.631  load imb.: force  4.3%  pme mesh/force 0.626
           Step           Time
        4590000     9180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61330e+03    2.63877e+04    1.79412e+04    1.67140e+03   -4.06858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15055e+03    1.56167e+05    6.12693e+05   -3.51415e+04   -4.51900e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49981e+04   -3.70059e+06    7.22841e+05   -2.97775e+06   -2.19735e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09892e+02   -2.05602e+02   -8.74225e+00    4.62571e-06


DD  step 4594999  vol min/aver 0.630  load imb.: force  4.1%  pme mesh/force 0.631
           Step           Time
        4595000     9190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57427e+03    2.64183e+04    1.80628e+04    1.60463e+03   -4.17508e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24503e+03    1.56499e+05    6.16636e+05   -3.52274e+04   -4.52185e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48300e+04   -3.69938e+06    7.24874e+05   -2.97450e+06   -2.19651e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10763e+02   -2.06606e+02    1.18449e+02    4.57429e-06


DD  step 4599999  vol min/aver 0.622  load imb.: force  4.5%  pme mesh/force 0.625
           Step           Time
        4600000     9200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57573e+03    2.64642e+04    1.82222e+04    1.76733e+03   -4.27777e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22207e+03    1.56469e+05    6.08665e+05   -3.51838e+04   -4.51504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49034e+04   -3.70021e+06    7.23666e+05   -2.97655e+06   -2.19562e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10245e+02   -2.06096e+02   -7.46327e+01    4.46131e-06


DD  step 4604999  vol min/aver 0.629  load imb.: force  5.3%  pme mesh/force 0.636
           Step           Time
        4605000     9210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59785e+03    2.65276e+04    1.82267e+04    1.60626e+03   -4.11691e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25737e+03    1.56473e+05    6.12833e+05   -3.52533e+04   -4.51834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49982e+04   -3.69919e+06    7.23671e+05   -2.97552e+06   -2.19479e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10248e+02   -2.06910e+02    5.29203e+01    4.42038e-06


DD  step 4609999  vol min/aver 0.648  load imb.: force  3.7%  pme mesh/force 0.633
           Step           Time
        4610000     9220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49697e+03    2.65397e+04    1.83078e+04    1.66099e+03   -4.17387e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11979e+03    1.56383e+05    6.14095e+05   -3.51233e+04   -4.51813e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49086e+04   -3.69792e+06    7.22786e+05   -2.97513e+06   -2.19393e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09868e+02   -2.05389e+02    3.41760e+01    4.41243e-06


DD  step 4614999  vol min/aver 0.644  load imb.: force  4.6%  pme mesh/force 0.616
           Step           Time
        4615000     9230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44963e+03    2.65390e+04    1.80329e+04    1.61208e+03   -4.24773e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21971e+03    1.56040e+05    6.14737e+05   -3.52153e+04   -4.51981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48333e+04   -3.69981e+06    7.22014e+05   -2.97779e+06   -2.19312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09537e+02   -2.06465e+02    1.09364e+02    4.51569e-06


DD  step 4619999  vol min/aver 0.634  load imb.: force  4.0%  pme mesh/force 0.615
           Step           Time
        4620000     9240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46284e+03    2.66204e+04    1.82294e+04    1.62504e+03   -4.22482e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00303e+03    1.56559e+05    6.11632e+05   -3.51676e+04   -4.51783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49108e+04   -3.70018e+06    7.22806e+05   -2.97737e+06   -2.19229e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09877e+02   -2.05907e+02   -2.87429e+01    4.59668e-06


DD  step 4624999  vol min/aver 0.621  load imb.: force  3.8%  pme mesh/force 0.635
           Step           Time
        4625000     9250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39689e+03    2.66550e+04    1.79441e+04    1.64537e+03   -4.13605e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07539e+03    1.56346e+05    6.14533e+05   -3.51713e+04   -4.52064e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48027e+04   -3.70054e+06    7.25776e+05   -2.97477e+06   -2.19150e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11150e+02   -2.05950e+02    3.32834e+01    4.49871e-06


DD  step 4629999  vol min/aver 0.640  load imb.: force  4.2%  pme mesh/force 0.612
           Step           Time
        4630000     9260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.94176e+03    2.73835e+04    1.81723e+04    1.60361e+03   -4.33040e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11057e+03    1.56558e+05    6.13519e+05   -3.51863e+04   -4.51533e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50574e+04   -3.69450e+06    7.26746e+05   -2.96776e+06   -2.19057e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11566e+02   -2.06125e+02    3.93753e+01    4.74003e-06


DD  step 4634999  vol min/aver 0.612  load imb.: force  4.0%  pme mesh/force 0.619
           Step           Time
        4635000     9270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51854e+03    2.66542e+04    1.81297e+04    1.54492e+03   -4.12497e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23870e+03    1.57059e+05    6.10406e+05   -3.51931e+04   -4.51456e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49864e+04   -3.69734e+06    7.24548e+05   -2.97279e+06   -2.18974e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10624e+02   -2.06205e+02    1.60084e+01    4.55507e-06


DD  step 4639999  vol min/aver 0.612  load imb.: force  4.4%  pme mesh/force 0.653
           Step           Time
        4640000     9280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61097e+03    2.64532e+04    1.81240e+04    1.72430e+03   -4.10643e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.33307e+03    1.56674e+05    6.12088e+05   -3.52039e+04   -4.51488e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49484e+04   -3.69624e+06    7.23966e+05   -2.97227e+06   -2.18890e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10374e+02   -2.06331e+02    4.72117e+01    4.57357e-06


DD  step 4644999  vol min/aver 0.609  load imb.: force  4.4%  pme mesh/force 0.637
           Step           Time
        4645000     9290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76676e+03    2.66911e+04    1.80298e+04    1.61775e+03   -4.25399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07465e+03    1.56324e+05    6.14975e+05   -3.51441e+04   -4.51761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50873e+04   -3.69644e+06    7.24663e+05   -2.97177e+06   -2.18805e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10673e+02   -2.05632e+02    5.42619e+01    4.55323e-06


DD  step 4649999  vol min/aver 0.622  load imb.: force  3.7%  pme mesh/force 0.610
           Step           Time
        4650000     9300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57512e+03    2.65671e+04    1.82481e+04    1.65032e+03   -4.08471e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05978e+03    1.56326e+05    6.10713e+05   -3.51790e+04   -4.51675e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49563e+04   -3.69991e+06    7.22323e+05   -2.97759e+06   -2.18717e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09669e+02   -2.06039e+02   -4.79114e+01    4.46935e-06


DD  step 4654999  vol min/aver 0.626  load imb.: force  3.3%  pme mesh/force 0.630
           Step           Time
        4655000     9310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.79783e+03    2.62681e+04    1.82407e+04    1.59151e+03   -4.14865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12715e+03    1.56388e+05    6.07695e+05   -3.52045e+04   -4.51297e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52780e+04   -3.69894e+06    7.21934e+05   -2.97701e+06   -2.18631e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09503e+02   -2.06339e+02   -8.36847e+01    4.46108e-06


DD  step 4659999  vol min/aver 0.627  load imb.: force  4.1%  pme mesh/force 0.619
           Step           Time
        4660000     9320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53026e+03    2.67276e+04    1.80830e+04    1.58515e+03   -4.13760e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09252e+03    1.56253e+05    6.14232e+05   -3.52252e+04   -4.52030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48308e+04   -3.70033e+06    7.23476e+05   -2.97685e+06   -2.18551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10164e+02   -2.06580e+02    4.01187e+01    4.52317e-06


DD  step 4664999  vol min/aver 0.634  load imb.: force  4.3%  pme mesh/force 0.623
           Step           Time
        4665000     9330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55162e+03    2.65498e+04    1.82099e+04    1.63924e+03   -4.08525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15494e+03    1.56656e+05    6.13145e+05   -3.51302e+04   -4.51581e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49608e+04   -3.69616e+06    7.23781e+05   -2.97238e+06   -2.18458e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10295e+02   -2.05470e+02    9.03575e+00    4.60239e-06


DD  step 4669999  vol min/aver 0.652  load imb.: force  3.6%  pme mesh/force 0.608
           Step           Time
        4670000     9340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55443e+03    2.57698e+04    1.81333e+04    1.61657e+03   -4.09954e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14976e+03    1.56355e+05    6.10810e+05   -3.51745e+04   -4.51918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47400e+04   -3.70333e+06    7.20576e+05   -2.98275e+06   -2.18378e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08921e+02   -2.05987e+02   -6.02231e+01    4.47098e-06


DD  step 4674999  vol min/aver 0.613  load imb.: force  4.4%  pme mesh/force 0.622
           Step           Time
        4675000     9350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39584e+03    2.63418e+04    1.80628e+04    1.58787e+03   -4.09254e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06335e+03    1.56414e+05    6.12278e+05   -3.51567e+04   -4.51816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49512e+04   -3.70032e+06    7.21254e+05   -2.97906e+06   -2.18294e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09211e+02   -2.05778e+02   -3.31186e+01    4.57559e-06


DD  step 4679999  vol min/aver 0.623  load imb.: force  3.7%  pme mesh/force 0.644
           Step           Time
        4680000     9360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69515e+03    2.60554e+04    1.81777e+04    1.72200e+03   -4.19711e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12518e+03    1.56833e+05    6.11622e+05   -3.51760e+04   -4.51738e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45811e+04   -3.69995e+06    7.23642e+05   -2.97630e+06   -2.18211e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10235e+02   -2.06005e+02   -2.08921e+01    4.57375e-06


DD  step 4684999  vol min/aver 0.622  load imb.: force  5.1%  pme mesh/force 0.625
           Step           Time
        4685000     9370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63834e+03    2.70507e+04    1.82572e+04    1.66977e+03   -4.13225e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05688e+03    1.56130e+05    6.11866e+05   -3.51523e+04   -4.51540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48119e+04   -3.69720e+06    7.20953e+05   -2.97625e+06   -2.18121e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09082e+02   -2.05727e+02   -1.75901e+01    4.56361e-06


DD  step 4689999  vol min/aver 0.630  load imb.: force  4.2%  pme mesh/force 0.633
           Step           Time
        4690000     9380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64486e+03    2.66037e+04    1.82488e+04    1.70645e+03   -4.01900e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26461e+03    1.55798e+05    6.11577e+05   -3.51797e+04   -4.51788e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48568e+04   -3.70038e+06    7.21212e+05   -2.97917e+06   -2.18040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09194e+02   -2.06048e+02    1.51786e+01    4.49674e-06


DD  step 4694999  vol min/aver 0.611  load imb.: force  3.1%  pme mesh/force 0.616
           Step           Time
        4695000     9390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60155e+03    2.66430e+04    1.80565e+04    1.61805e+03   -4.10205e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13734e+03    1.56328e+05    6.14300e+05   -3.52007e+04   -4.52068e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44939e+04   -3.70080e+06    7.23622e+05   -2.97718e+06   -2.17954e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10227e+02   -2.06293e+02    2.75721e+01    4.68809e-06


DD  step 4699999  vol min/aver 0.624  load imb.: force  3.8%  pme mesh/force 0.612
           Step           Time
        4700000     9400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72579e+03    2.65762e+04    1.80845e+04    1.63615e+03   -4.20602e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11990e+03    1.56224e+05    6.10630e+05   -3.51054e+04   -4.51389e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47953e+04   -3.69741e+06    7.21784e+05   -2.97562e+06   -2.17866e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09439e+02   -2.05180e+02   -4.92035e+01    4.72518e-06


DD  step 4704999  vol min/aver 0.606  load imb.: force  3.5%  pme mesh/force 0.617
           Step           Time
        4705000     9410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63035e+03    2.63840e+04    1.83518e+04    1.67360e+03   -4.13497e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09346e+03    1.56385e+05    6.11740e+05   -3.52221e+04   -4.51801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49059e+04   -3.70020e+06    7.22736e+05   -2.97746e+06   -2.17781e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09847e+02   -2.06544e+02   -2.21226e+01    4.62203e-06


DD  step 4709999  vol min/aver 0.604  load imb.: force  5.7%  pme mesh/force 0.631
           Step           Time
        4710000     9420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55219e+03    2.66781e+04    1.79677e+04    1.63764e+03   -3.99804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20796e+03    1.56733e+05    6.12922e+05   -3.51836e+04   -4.51685e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50449e+04   -3.69729e+06    7.22836e+05   -2.97445e+06   -2.17698e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09889e+02   -2.06093e+02    1.61914e+01    4.59695e-06


DD  step 4714999  vol min/aver 0.589  load imb.: force  4.0%  pme mesh/force 0.615
           Step           Time
        4715000     9430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25578e+03    2.71252e+04    1.81478e+04    1.64540e+03   -4.20145e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18769e+03    1.55788e+05    6.13326e+05   -3.52293e+04   -4.52075e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47925e+04   -3.70191e+06    7.23795e+05   -2.97812e+06   -2.17612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10301e+02   -2.06628e+02    6.25747e+01    4.60812e-06


DD  step 4719999  vol min/aver 0.666  load imb.: force  4.2%  pme mesh/force 0.614
           Step           Time
        4720000     9440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35780e+03    2.67555e+04    1.82696e+04    1.63941e+03   -4.05486e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19293e+03    1.56137e+05    6.12054e+05   -3.51688e+04   -4.51519e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49191e+04   -3.69709e+06    7.26822e+05   -2.97027e+06   -2.17527e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11598e+02   -2.05921e+02    4.13468e+01    4.56171e-06


DD  step 4724999  vol min/aver 0.618  load imb.: force  6.8%  pme mesh/force 0.702
           Step           Time
        4725000     9450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70582e+03    2.66588e+04    1.80250e+04    1.52842e+03   -4.02527e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15287e+03    1.56351e+05    6.13869e+05   -3.51436e+04   -4.51688e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50835e+04   -3.69668e+06    7.22850e+05   -2.97383e+06   -2.17438e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09896e+02   -2.05625e+02    5.86212e+00    4.53425e-06


DD  step 4729999  vol min/aver 0.625  load imb.: force  4.1%  pme mesh/force 0.628
           Step           Time
        4730000     9460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50490e+03    2.65466e+04    1.79656e+04    1.50651e+03   -4.11156e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00689e+03    1.56133e+05    6.11576e+05   -3.51304e+04   -4.51979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48322e+04   -3.70296e+06    7.23385e+05   -2.97957e+06   -2.17356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10125e+02   -2.05471e+02   -4.29622e+01    4.61124e-06


DD  step 4734999  vol min/aver 0.598  load imb.: force  3.9%  pme mesh/force 0.613
           Step           Time
        4735000     9470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71175e+03    2.60572e+04    1.79088e+04    1.63097e+03   -4.05971e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06524e+03    1.56840e+05    6.12159e+05   -3.51739e+04   -4.51948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48408e+04   -3.70150e+06    7.21696e+05   -2.97981e+06   -2.17272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09401e+02   -2.05980e+02   -1.77484e+01    4.59486e-06


DD  step 4739999  vol min/aver 0.621  load imb.: force  3.3%  pme mesh/force 0.624
           Step           Time
        4740000     9480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78206e+03    2.64669e+04    1.81766e+04    1.64797e+03   -4.16912e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20280e+03    1.56677e+05    6.12232e+05   -3.52051e+04   -4.52000e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50772e+04   -3.70112e+06    7.22174e+05   -2.97894e+06   -2.17182e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09606e+02   -2.06345e+02    2.18016e+00    4.49611e-06


DD  step 4744999  vol min/aver 0.610  load imb.: force  3.0%  pme mesh/force 0.615
           Step           Time
        4745000     9490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48558e+03    2.65593e+04    1.81352e+04    1.57215e+03   -4.16479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02179e+03    1.56123e+05    6.16154e+05   -3.51659e+04   -4.52090e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47347e+04   -3.69944e+06    7.22064e+05   -2.97738e+06   -2.17098e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09559e+02   -2.05886e+02    4.63527e+01    4.41071e-06


DD  step 4749999  vol min/aver 0.592  load imb.: force  3.8%  pme mesh/force 0.621
           Step           Time
        4750000     9500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54592e+03    2.64595e+04    1.79239e+04    1.65365e+03   -4.17145e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09847e+03    1.56214e+05    6.14312e+05   -3.51708e+04   -4.52023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49037e+04   -3.70046e+06    7.24001e+05   -2.97646e+06   -2.17017e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10389e+02   -2.05944e+02    3.06739e+01    4.51134e-06


DD  step 4754999  vol min/aver 0.624  load imb.: force  4.1%  pme mesh/force 0.616
           Step           Time
        4755000     9510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61660e+03    2.66275e+04    1.81313e+04    1.59077e+03   -3.99024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11523e+03    1.56778e+05    6.10700e+05   -3.51640e+04   -4.51753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48956e+04   -3.70023e+06    7.23811e+05   -2.97642e+06   -2.16928e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10308e+02   -2.05865e+02   -5.14675e+01    4.57603e-06


DD  step 4759999  vol min/aver 0.625  load imb.: force  3.8%  pme mesh/force 0.606
           Step           Time
        4760000     9520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63806e+03    2.67497e+04    1.82246e+04    1.63748e+03   -4.09519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21716e+03    1.56156e+05    6.14588e+05   -3.51841e+04   -4.52052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48377e+04   -3.69975e+06    7.25354e+05   -2.97439e+06   -2.16841e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10969e+02   -2.06100e+02    3.34522e+01    4.50618e-06


DD  step 4764999  vol min/aver 0.612  load imb.: force  4.0%  pme mesh/force 0.611
           Step           Time
        4765000     9530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66205e+03    2.63227e+04    1.80888e+04    1.58045e+03   -4.04618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17728e+03    1.56041e+05    6.12820e+05   -3.51118e+04   -4.51578e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51152e+04   -3.69713e+06    7.24608e+05   -2.97252e+06   -2.16756e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10649e+02   -2.05254e+02    4.79335e+01    4.50553e-06


DD  step 4769999  vol min/aver 0.620  load imb.: force  4.4%  pme mesh/force 0.632
           Step           Time
        4770000     9540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.00608e+04    2.68312e+04    1.79725e+04    1.59850e+03   -4.17904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04753e+03    1.55788e+05    6.13137e+05   -3.51621e+04   -4.51828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48943e+04   -3.69929e+06    7.24005e+05   -2.97529e+06   -2.16672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10391e+02   -2.05842e+02   -2.30273e+01    4.63735e-06


DD  step 4774999  vol min/aver 0.615  load imb.: force  4.0%  pme mesh/force 0.611
           Step           Time
        4775000     9550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30522e+03    2.63467e+04    1.80031e+04    1.62341e+03   -4.14866e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17045e+03    1.56104e+05    6.13760e+05   -3.52221e+04   -4.52078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46875e+04   -3.70215e+06    7.22021e+05   -2.98013e+06   -2.16590e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09540e+02   -2.06544e+02    3.93923e+01    4.49176e-06

Writing checkpoint, step 4776900 at Tue Jan 31 13:40:39 2023



DD  step 4779999  vol min/aver 0.614  load imb.: force  3.7%  pme mesh/force 0.642
           Step           Time
        4780000     9560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74949e+03    2.61999e+04    1.80837e+04    1.54917e+03   -4.18285e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22358e+03    1.56495e+05    6.07760e+05   -3.52056e+04   -4.51332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49236e+04   -3.69972e+06    7.20800e+05   -2.97892e+06   -2.16502e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09017e+02   -2.06351e+02   -7.86238e+01    4.48806e-06


DD  step 4784999  vol min/aver 0.627  load imb.: force  3.7%  pme mesh/force 0.610
           Step           Time
        4785000     9570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35916e+03    2.68944e+04    1.79938e+04    1.47403e+03   -4.06414e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13771e+03    1.55781e+05    6.12574e+05   -3.51392e+04   -4.52072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51205e+04   -3.70259e+06    7.22125e+05   -2.98046e+06   -2.16413e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09585e+02   -2.05574e+02   -3.20730e+01    4.67078e-06


DD  step 4789999  vol min/aver 0.644  load imb.: force  3.7%  pme mesh/force 0.600
           Step           Time
        4790000     9580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57665e+03    2.62677e+04    1.82784e+04    1.57337e+03   -4.19664e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05293e+03    1.56242e+05    6.11157e+05   -3.51017e+04   -4.51501e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50291e+04   -3.69813e+06    7.22794e+05   -2.97533e+06   -2.16330e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09872e+02   -2.05137e+02   -6.47117e+01    4.54033e-06


DD  step 4794999  vol min/aver 0.674  load imb.: force  5.6%  pme mesh/force 0.648
           Step           Time
        4795000     9590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58303e+03    2.67962e+04    1.80917e+04    1.68666e+03   -4.11066e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13496e+03    1.56164e+05    6.13172e+05   -3.51619e+04   -4.51729e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51827e+04   -3.69775e+06    7.23607e+05   -2.97414e+06   -2.16246e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10220e+02   -2.05839e+02    1.58237e+01    4.57473e-06


DD  step 4799999  vol min/aver 0.665  load imb.: force  4.3%  pme mesh/force 0.645
           Step           Time
        4800000     9600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38842e+03    2.61079e+04    1.80356e+04    1.73276e+03   -3.97613e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22023e+03    1.56478e+05    6.10973e+05   -3.51669e+04   -4.51815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48547e+04   -3.70150e+06    7.24426e+05   -2.97707e+06   -2.16167e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10571e+02   -2.05899e+02   -3.59307e+01    4.55099e-06


DD  step 4804999  vol min/aver 0.662  load imb.: force  3.9%  pme mesh/force 0.617
           Step           Time
        4805000     9610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71525e+03    2.65474e+04    1.80905e+04    1.68578e+03   -4.20503e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05728e+03    1.55807e+05    6.09490e+05   -3.52284e+04   -4.51714e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48596e+04   -3.70232e+06    7.19058e+05   -2.98326e+06   -2.16068e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08270e+02   -2.06618e+02   -8.13523e+01    4.51535e-06


DD  step 4809999  vol min/aver 0.600  load imb.: force  3.7%  pme mesh/force 0.611
           Step           Time
        4810000     9620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33454e+03    2.66914e+04    1.82623e+04    1.62351e+03   -4.18941e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19672e+03    1.55872e+05    6.09055e+05   -3.52217e+04   -4.51225e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49957e+04   -3.69763e+06    7.21441e+05   -2.97619e+06   -2.15983e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09291e+02   -2.06540e+02   -4.35040e+01    4.48743e-06


DD  step 4814999  vol min/aver 0.630  load imb.: force  3.8%  pme mesh/force 0.614
           Step           Time
        4815000     9630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67720e+03    2.68482e+04    1.82092e+04    1.58095e+03   -4.16605e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06537e+03    1.56142e+05    6.11421e+05   -3.51384e+04   -4.51639e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51013e+04   -3.69865e+06    7.22635e+05   -2.97601e+06   -2.15897e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09803e+02   -2.05565e+02   -6.42183e+01    4.52246e-06


DD  step 4819999  vol min/aver 0.659  load imb.: force  4.6%  pme mesh/force 0.622
           Step           Time
        4820000     9640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66779e+03    2.63534e+04    1.82110e+04    1.63381e+03   -4.16175e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09089e+03    1.56710e+05    6.11975e+05   -3.52020e+04   -4.51901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46830e+04   -3.70105e+06    7.19320e+05   -2.98173e+06   -2.15816e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08382e+02   -2.06309e+02   -2.43017e+01    4.50031e-06


DD  step 4824999  vol min/aver 0.605  load imb.: force  3.8%  pme mesh/force 0.611
           Step           Time
        4825000     9650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.90147e+03    2.66729e+04    1.81751e+04    1.59803e+03   -4.09731e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18114e+03    1.56148e+05    6.13887e+05   -3.51356e+04   -4.51690e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47530e+04   -3.69681e+06    7.26962e+05   -2.96985e+06   -2.15735e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11658e+02   -2.05532e+02    5.30697e+01    4.49081e-06


DD  step 4829999  vol min/aver 0.637  load imb.: force  5.0%  pme mesh/force 0.652
           Step           Time
        4830000     9660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58410e+03    2.66603e+04    1.80773e+04    1.59886e+03   -4.18495e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24364e+03    1.56182e+05    6.13516e+05   -3.51978e+04   -4.52163e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47945e+04   -3.70236e+06    7.24192e+05   -2.97816e+06   -2.15645e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10471e+02   -2.06260e+02    4.53939e+01    4.55469e-06


DD  step 4834999  vol min/aver 0.631  load imb.: force  4.2%  pme mesh/force 0.631
           Step           Time
        4835000     9670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66047e+03    2.66631e+04    1.82918e+04    1.60528e+03   -4.12698e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10064e+03    1.56033e+05    6.15017e+05   -3.51742e+04   -4.52038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48652e+04   -3.69944e+06    7.24226e+05   -2.97522e+06   -2.15565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10486e+02   -2.05983e+02    3.27936e+01    4.60459e-06


DD  step 4839999  vol min/aver 0.665  load imb.: force  4.7%  pme mesh/force 0.632
           Step           Time
        4840000     9680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24540e+03    2.61480e+04    1.80771e+04    1.56596e+03   -4.08638e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11582e+03    1.56075e+05    6.13795e+05   -3.51760e+04   -4.52167e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48987e+04   -3.70301e+06    7.20819e+05   -2.98219e+06   -2.15477e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09025e+02   -2.06004e+02    1.49420e+01    4.48073e-06


DD  step 4844999  vol min/aver 0.636  load imb.: force  3.6%  pme mesh/force 0.612
           Step           Time
        4845000     9690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71225e+03    2.67442e+04    1.80661e+04    1.69584e+03   -4.22837e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07513e+03    1.56114e+05    6.08216e+05   -3.51961e+04   -4.51301e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46611e+04   -3.69915e+06    7.22646e+05   -2.97651e+06   -2.15391e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09808e+02   -2.06240e+02   -9.01812e+01    4.56429e-06


DD  step 4849999  vol min/aver 0.655  load imb.: force  4.3%  pme mesh/force 0.605
           Step           Time
        4850000     9700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65775e+03    2.61624e+04    1.79465e+04    1.65653e+03   -4.05053e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11488e+03    1.56504e+05    6.15872e+05   -3.51812e+04   -4.52225e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48651e+04   -3.70070e+06    7.25550e+05   -2.97515e+06   -2.15312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11053e+02   -2.06066e+02    4.47482e+01    4.64901e-06


DD  step 4854999  vol min/aver 0.613  load imb.: force  5.0%  pme mesh/force 0.616
           Step           Time
        4855000     9710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78489e+03    2.64903e+04    1.78542e+04    1.57603e+03   -4.07317e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07618e+03    1.56538e+05    6.13409e+05   -3.51752e+04   -4.52020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49227e+04   -3.70080e+06    7.22446e+05   -2.97836e+06   -2.15220e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09722e+02   -2.05995e+02   -2.25554e+01    4.54130e-06


DD  step 4859999  vol min/aver 0.625  load imb.: force  3.0%  pme mesh/force 0.622
           Step           Time
        4860000     9720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.82723e+03    2.66783e+04    1.80551e+04    1.65009e+03   -4.22241e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12263e+03    1.56006e+05    6.14269e+05   -3.52556e+04   -4.51955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48929e+04   -3.69953e+06    7.24996e+05   -2.97453e+06   -2.15137e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10816e+02   -2.06936e+02    4.62881e+01    4.72248e-06


DD  step 4864999  vol min/aver 0.643  load imb.: force  3.8%  pme mesh/force 0.622
           Step           Time
        4865000     9730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.79923e+03    2.69386e+04    1.82423e+04    1.67098e+03   -4.11019e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06736e+03    1.56500e+05    6.10393e+05   -3.51549e+04   -4.51484e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48035e+04   -3.69769e+06    7.23328e+05   -2.97437e+06   -2.15047e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10101e+02   -2.05758e+02   -5.48599e+01    4.44839e-06


DD  step 4869999  vol min/aver 0.601  load imb.: force  4.2%  pme mesh/force 0.668
           Step           Time
        4870000     9740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65232e+03    2.66828e+04    1.81978e+04    1.49308e+03   -4.20158e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08967e+03    1.56034e+05    6.09613e+05   -3.51314e+04   -4.51158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52106e+04   -3.69594e+06    7.22038e+05   -2.97390e+06   -2.14962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09547e+02   -2.05483e+02   -5.19128e+01    4.36346e-06


DD  step 4874999  vol min/aver 0.637  load imb.: force  4.0%  pme mesh/force 0.610
           Step           Time
        4875000     9750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43681e+03    2.66086e+04    1.81947e+04    1.73323e+03   -4.15020e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11690e+03    1.56385e+05    6.14445e+05   -3.52150e+04   -4.51954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49400e+04   -3.69904e+06    7.22332e+05   -2.97671e+06   -2.14876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09674e+02   -2.06461e+02    8.32961e+01    4.55786e-06


DD  step 4879999  vol min/aver 0.628  load imb.: force  3.7%  pme mesh/force 0.629
           Step           Time
        4880000     9760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55070e+03    2.67781e+04    1.82644e+04    1.61658e+03   -4.12563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10002e+03    1.56326e+05    6.17241e+05   -3.52448e+04   -4.52437e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48415e+04   -3.70102e+06    7.24088e+05   -2.97693e+06   -2.14788e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10426e+02   -2.06810e+02    8.30152e+01    4.57759e-06


DD  step 4884999  vol min/aver 0.605  load imb.: force  3.5%  pme mesh/force 0.614
           Step           Time
        4885000     9770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48203e+03    2.65988e+04    1.79837e+04    1.54198e+03   -4.06615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17481e+03    1.56555e+05    6.13050e+05   -3.51966e+04   -4.52029e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50611e+04   -3.70111e+06    7.25062e+05   -2.97604e+06   -2.14708e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10844e+02   -2.06245e+02    5.20429e+01    4.61734e-06


DD  step 4889999  vol min/aver 0.617  load imb.: force  3.9%  pme mesh/force 0.610
           Step           Time
        4890000     9780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61966e+03    2.65127e+04    1.84405e+04    1.65248e+03   -4.01220e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08033e+03    1.56553e+05    6.11940e+05   -3.52109e+04   -4.51507e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48542e+04   -3.69664e+06    7.23632e+05   -2.97300e+06   -2.14624e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10231e+02   -2.06413e+02    8.51608e+00    4.64559e-06


DD  step 4894999  vol min/aver 0.607  load imb.: force  3.4%  pme mesh/force 0.623
           Step           Time
        4895000     9790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56454e+03    2.65355e+04    1.79632e+04    1.55819e+03   -4.06438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21902e+03    1.56389e+05    6.11061e+05   -3.52063e+04   -4.51780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50718e+04   -3.70071e+06    7.22009e+05   -2.97870e+06   -2.14539e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09535e+02   -2.06360e+02   -1.86048e+01    4.43431e-06


DD  step 4899999  vol min/aver 0.620  load imb.: force  6.8%  pme mesh/force 0.645
           Step           Time
        4900000     9800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.88510e+03    2.63113e+04    1.80913e+04    1.64827e+03   -4.03066e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10157e+03    1.56161e+05    6.11668e+05   -3.51770e+04   -4.51843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48747e+04   -3.70090e+06    7.23151e+05   -2.97775e+06   -2.14452e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10025e+02   -2.06016e+02   -3.65184e+01    4.50018e-06


DD  step 4904999  vol min/aver 0.626  load imb.: force  3.7%  pme mesh/force 0.611
           Step           Time
        4905000     9810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.79717e+03    2.65224e+04    1.80285e+04    1.62555e+03   -4.14672e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19414e+03    1.56095e+05    6.15791e+05   -3.52619e+04   -4.52382e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45626e+04   -3.70262e+06    7.20872e+05   -2.98174e+06   -2.14363e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09048e+02   -2.07011e+02    6.85015e+01    4.44240e-06


DD  step 4909999  vol min/aver 0.614  load imb.: force  3.6%  pme mesh/force 0.605
           Step           Time
        4910000     9820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49989e+03    2.61527e+04    1.80056e+04    1.52588e+03   -4.12015e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03952e+03    1.56485e+05    6.14978e+05   -3.52300e+04   -4.52341e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46665e+04   -3.70340e+06    7.20285e+05   -2.98312e+06   -2.14281e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08796e+02   -2.06637e+02    3.09286e+01    4.51693e-06


DD  step 4914999  vol min/aver 0.584  load imb.: force  4.2%  pme mesh/force 0.625
           Step           Time
        4915000     9830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45927e+03    2.60976e+04    1.82460e+04    1.59093e+03   -4.12393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30329e+03    1.56457e+05    6.14874e+05   -3.51754e+04   -4.52046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47085e+04   -3.70003e+06    7.21704e+05   -2.97832e+06   -2.14191e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09404e+02   -2.05997e+02    4.56639e+01    4.53799e-06


DD  step 4919999  vol min/aver 0.589  load imb.: force  3.5%  pme mesh/force 0.612
           Step           Time
        4920000     9840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71171e+03    2.66695e+04    1.82986e+04    1.67250e+03   -4.27703e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98757e+03    1.56154e+05    6.13904e+05   -3.51295e+04   -4.51688e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50060e+04   -3.69688e+06    7.23160e+05   -2.97372e+06   -2.14110e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10028e+02   -2.05461e+02    1.68727e+01    4.50941e-06


DD  step 4924999  vol min/aver 0.604  load imb.: force  4.4%  pme mesh/force 0.613
           Step           Time
        4925000     9850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48339e+03    2.62555e+04    1.80636e+04    1.61717e+03   -4.11843e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22467e+03    1.56555e+05    6.08908e+05   -3.51176e+04   -4.51523e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48716e+04   -3.70048e+06    7.22580e+05   -2.97790e+06   -2.14027e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09780e+02   -2.05321e+02   -1.09637e+02    4.53231e-06


DD  step 4929999  vol min/aver 0.602  load imb.: force  4.1%  pme mesh/force 0.609
           Step           Time
        4930000     9860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60985e+03    2.63835e+04    1.81602e+04    1.59895e+03   -4.11688e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06162e+03    1.56776e+05    6.13009e+05   -3.52133e+04   -4.52312e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48518e+04   -3.70400e+06    7.23053e+05   -2.98095e+06   -2.13942e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09983e+02   -2.06442e+02   -3.25057e+01    4.48814e-06


DD  step 4934999  vol min/aver 0.587  load imb.: force  6.5%  pme mesh/force 0.660
           Step           Time
        4935000     9870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44960e+03    2.63300e+04    1.82446e+04    1.66096e+03   -4.08195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09295e+03    1.57052e+05    6.11340e+05   -3.51524e+04   -4.51829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46653e+04   -3.70069e+06    7.23033e+05   -2.97766e+06   -2.13863e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09974e+02   -2.05729e+02   -4.48998e+01    4.48191e-06


DD  step 4939999  vol min/aver 0.610  load imb.: force  3.8%  pme mesh/force 0.624
           Step           Time
        4940000     9880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42807e+03    2.66429e+04    1.80759e+04    1.60712e+03   -4.01847e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99401e+03    1.56182e+05    6.12310e+05   -3.52083e+04   -4.51850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48181e+04   -3.70067e+06    7.25178e+05   -2.97549e+06   -2.13776e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10894e+02   -2.06382e+02   -1.66168e-01    4.58261e-06


DD  step 4944999  vol min/aver 0.621  load imb.: force  4.3%  pme mesh/force 0.607
           Step           Time
        4945000     9890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53238e+03    2.66104e+04    1.81606e+04    1.62331e+03   -4.15891e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11885e+03    1.56119e+05    6.12530e+05   -3.52327e+04   -4.51800e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50360e+04   -3.69967e+06    7.22528e+05   -2.97714e+06   -2.13689e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09757e+02   -2.06669e+02   -9.01483e+00    4.41848e-06


DD  step 4949999  vol min/aver 0.621  load imb.: force  4.7%  pme mesh/force 0.632
           Step           Time
        4950000     9900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.88612e+03    2.67104e+04    1.79051e+04    1.58220e+03   -4.07649e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05745e+03    1.55688e+05    6.12494e+05   -3.51897e+04   -4.51793e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47285e+04   -3.70015e+06    7.26092e+05   -2.97406e+06   -2.13608e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11285e+02   -2.06165e+02   -1.62019e+01    4.56823e-06


DD  step 4954999  vol min/aver 0.607  load imb.: force  3.9%  pme mesh/force 0.610
           Step           Time
        4955000     9910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42680e+03    2.65947e+04    1.82383e+04    1.63756e+03   -4.22476e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04305e+03    1.56294e+05    6.14268e+05   -3.51941e+04   -4.52252e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50502e+04   -3.70239e+06    7.23719e+05   -2.97867e+06   -2.13524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10268e+02   -2.06217e+02    4.68056e+01    4.47817e-06


DD  step 4959999  vol min/aver 0.631  load imb.: force  6.8%  pme mesh/force 0.657
           Step           Time
        4960000     9920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57485e+03    2.65754e+04    1.80017e+04    1.63690e+03   -4.11155e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16149e+03    1.55920e+05    6.14013e+05   -3.51891e+04   -4.51922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48874e+04   -3.69975e+06    7.23255e+05   -2.97650e+06   -2.13437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10069e+02   -2.06158e+02    2.91018e+01    4.50154e-06


DD  step 4964999  vol min/aver 0.602  load imb.: force  4.9%  pme mesh/force 0.616
           Step           Time
        4965000     9930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.86183e+03    2.61389e+04    1.79482e+04    1.61806e+03   -4.01282e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12787e+03    1.55896e+05    6.10674e+05   -3.52010e+04   -4.51765e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50723e+04   -3.70153e+06    7.25107e+05   -2.97642e+06   -2.13357e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10863e+02   -2.06297e+02   -2.55258e+01    4.43623e-06


DD  step 4969999  vol min/aver 0.662  load imb.: force  4.6%  pme mesh/force 0.631
           Step           Time
        4970000     9940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43338e+03    2.63544e+04    1.83066e+04    1.64858e+03   -4.26117e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16995e+03    1.56331e+05    6.14582e+05   -3.50936e+04   -4.51967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48242e+04   -3.69937e+06    7.24659e+05   -2.97471e+06   -2.13268e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10671e+02   -2.05042e+02    4.91791e+00    4.57706e-06


DD  step 4974999  vol min/aver 0.616  load imb.: force  3.8%  pme mesh/force 0.616
           Step           Time
        4975000     9950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70616e+03    2.65426e+04    1.80277e+04    1.65281e+03   -4.12482e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10005e+03    1.55462e+05    6.10944e+05   -3.51916e+04   -4.51828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48785e+04   -3.70228e+06    7.21911e+05   -2.98037e+06   -2.13179e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09493e+02   -2.06188e+02   -3.19676e+01    4.37212e-06


DD  step 4979999  vol min/aver 0.609  load imb.: force  4.6%  pme mesh/force 0.621
           Step           Time
        4980000     9960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30770e+03    2.67051e+04    1.78819e+04    1.54679e+03   -4.03314e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24820e+03    1.56238e+05    6.11996e+05   -3.51692e+04   -4.51808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49927e+04   -3.70036e+06    7.21366e+05   -2.97900e+06   -2.13096e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09259e+02   -2.05925e+02    5.62622e+00    4.49453e-06


DD  step 4984999  vol min/aver 0.588  load imb.: force  3.7%  pme mesh/force 0.605
           Step           Time
        4985000     9970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42655e+03    2.63550e+04    1.81841e+04    1.68968e+03   -4.15439e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29723e+03    1.56219e+05    6.13203e+05   -3.51866e+04   -4.51695e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49592e+04   -3.69796e+06    7.22256e+05   -2.97571e+06   -2.13003e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09641e+02   -2.06129e+02    1.65084e+01    4.53195e-06


DD  step 4989999  vol min/aver 0.672  load imb.: force  4.8%  pme mesh/force 0.642
           Step           Time
        4990000     9980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63383e+03    2.63307e+04    1.84389e+04    1.63414e+03   -4.16838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26964e+03    1.56403e+05    6.11870e+05   -3.51757e+04   -4.51751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49706e+04   -3.69931e+06    7.22971e+05   -2.97634e+06   -2.12924e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09948e+02   -2.06001e+02   -9.82170e+00    4.39326e-06


DD  step 4994999  vol min/aver 0.607  load imb.: force  4.8%  pme mesh/force 0.645
           Step           Time
        4995000     9990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62792e+03    2.65527e+04    1.81869e+04    1.61404e+03   -4.10573e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15052e+03    1.55843e+05    6.10825e+05   -3.51797e+04   -4.51953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46226e+04   -3.70340e+06    7.22933e+05   -2.98046e+06   -2.12843e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09931e+02   -2.06048e+02   -4.84638e+01    4.54589e-06


DD  step 4999999  vol min/aver 0.638  load imb.: force  4.0%  pme mesh/force 0.631
           Step           Time
        5000000    10000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50756e+03    2.65444e+04    1.82423e+04    1.60571e+03   -4.08979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09069e+03    1.55949e+05    6.12936e+05   -3.51703e+04   -4.51429e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49976e+04   -3.69567e+06    7.22534e+05   -2.97314e+06   -2.12751e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09760e+02   -2.05938e+02    1.62427e+01    4.47387e-06


DD  step 5004999  vol min/aver 0.609  load imb.: force  3.9%  pme mesh/force 0.627
           Step           Time
        5005000    10010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46424e+03    2.64046e+04    1.81031e+04    1.67223e+03   -4.04837e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.33489e+03    1.56175e+05    6.13251e+05   -3.51275e+04   -4.51881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50932e+04   -3.69949e+06    7.20756e+05   -2.97873e+06   -2.12673e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08998e+02   -2.05437e+02    1.90279e+01    4.52458e-06


DD  step 5009999  vol min/aver 0.665  load imb.: force  4.2%  pme mesh/force 0.629
           Step           Time
        5010000    10020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.90146e+03    2.65730e+04    1.80677e+04    1.54633e+03   -4.07182e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18179e+03    1.55866e+05    6.16356e+05   -3.51514e+04   -4.52544e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50874e+04   -3.70308e+06    7.22313e+05   -2.98077e+06   -2.12585e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09665e+02   -2.05716e+02   -1.26479e+01    4.54875e-06


DD  step 5014999  vol min/aver 0.668  load imb.: force  3.4%  pme mesh/force 0.617
           Step           Time
        5015000    10030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68687e+03    2.64404e+04    1.80673e+04    1.51504e+03   -4.14267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10445e+03    1.55297e+05    6.15699e+05   -3.52673e+04   -4.52494e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50135e+04   -3.70453e+06    7.20287e+05   -2.98424e+06   -2.12497e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08797e+02   -2.07074e+02    7.73156e+01    4.35441e-06

Writing checkpoint, step 5015500 at Tue Jan 31 13:55:39 2023



DD  step 5019999  vol min/aver 0.650  load imb.: force  3.6%  pme mesh/force 0.610
           Step           Time
        5020000    10040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.87685e+03    2.67195e+04    1.79426e+04    1.50027e+03   -4.17325e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15671e+03    1.55798e+05    6.13893e+05   -3.51575e+04   -4.52082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.53669e+04   -3.70090e+06    7.22932e+05   -2.97797e+06   -2.12411e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09931e+02   -2.05788e+02    2.82457e+00    4.42684e-06


DD  step 5024999  vol min/aver 0.646  load imb.: force  4.0%  pme mesh/force 0.622
           Step           Time
        5025000    10050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59631e+03    2.64946e+04    1.79570e+04    1.49928e+03   -4.09584e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.83941e+03    1.56161e+05    6.12590e+05   -3.51133e+04   -4.51550e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48781e+04   -3.69769e+06    7.23302e+05   -2.97439e+06   -2.12334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10089e+02   -2.05272e+02   -5.92964e+01    4.49029e-06


DD  step 5029999  vol min/aver 0.627  load imb.: force  3.6%  pme mesh/force 0.626
           Step           Time
        5030000    10060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71250e+03    2.65852e+04    1.81622e+04    1.63938e+03   -4.16752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13874e+03    1.55867e+05    6.14571e+05   -3.52241e+04   -4.52232e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48292e+04   -3.70221e+06    7.24138e+05   -2.97807e+06   -2.12242e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10448e+02   -2.06568e+02    2.11142e+01    4.46663e-06


DD  step 5034999  vol min/aver 0.604  load imb.: force  4.2%  pme mesh/force 0.634
           Step           Time
        5035000    10070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53083e+03    2.63638e+04    1.81522e+04    1.68159e+03   -4.20620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16066e+03    1.55942e+05    6.11603e+05   -3.51478e+04   -4.51574e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51449e+04   -3.69851e+06    7.23994e+05   -2.97452e+06   -2.12161e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10386e+02   -2.05675e+02   -3.54812e+01    4.32284e-06


DD  step 5039999  vol min/aver 0.630  load imb.: force  3.9%  pme mesh/force 0.615
           Step           Time
        5040000    10080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.00331e+04    2.67117e+04    1.78910e+04    1.57895e+03   -4.07903e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02094e+03    1.55492e+05    6.11995e+05   -3.51459e+04   -4.51828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47185e+04   -3.70107e+06    7.23490e+05   -2.97758e+06   -2.12073e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10170e+02   -2.05652e+02   -7.67181e+01    4.46577e-06


DD  step 5044999  vol min/aver 0.626  load imb.: force  4.7%  pme mesh/force 0.635
           Step           Time
        5045000    10090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43548e+03    2.63415e+04    1.80305e+04    1.58003e+03   -4.12131e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05782e+03    1.56344e+05    6.15259e+05   -3.51486e+04   -4.52009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46705e+04   -3.69964e+06    7.23471e+05   -2.97617e+06   -2.11986e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10162e+02   -2.05685e+02    6.95070e+01    4.46172e-06


DD  step 5049999  vol min/aver 0.649  load imb.: force  3.7%  pme mesh/force 0.608
           Step           Time
        5050000    10100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.84576e+03    2.63630e+04    1.81028e+04    1.60905e+03   -4.12324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19050e+03    1.56071e+05    6.13267e+05   -3.52166e+04   -4.52112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47150e+04   -3.70230e+06    7.23567e+05   -2.97873e+06   -2.11901e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10203e+02   -2.06480e+02    1.64557e+01    4.60575e-06


DD  step 5054999  vol min/aver 0.646  load imb.: force  3.7%  pme mesh/force 0.630
           Step           Time
        5055000    10110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41725e+03    2.63776e+04    1.82678e+04    1.66561e+03   -4.16340e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11696e+03    1.56611e+05    6.13600e+05   -3.51444e+04   -4.52200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48456e+04   -3.70241e+06    7.23099e+05   -2.97931e+06   -2.11820e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10002e+02   -2.05635e+02    3.04897e+00    4.52935e-06


DD  step 5059999  vol min/aver 0.619  load imb.: force  3.4%  pme mesh/force 0.628
           Step           Time
        5060000    10120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44597e+03    2.64843e+04    1.79621e+04    1.61301e+03   -4.19927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15111e+03    1.56088e+05    6.07329e+05   -3.51290e+04   -4.51220e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46875e+04   -3.69977e+06    7.20827e+05   -2.97894e+06   -2.11738e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09028e+02   -2.05455e+02   -1.41194e+02    4.47647e-06


DD  step 5064999  vol min/aver 0.619  load imb.: force  4.4%  pme mesh/force 0.611
           Step           Time
        5065000    10130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43158e+03    2.61248e+04    1.79894e+04    1.56224e+03   -4.13477e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.31498e+03    1.57110e+05    6.15086e+05   -3.51639e+04   -4.51961e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50921e+04   -3.69820e+06    7.22459e+05   -2.97574e+06   -2.11647e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09728e+02   -2.05863e+02    7.44996e+01    4.64616e-06


DD  step 5069999  vol min/aver 0.644  load imb.: force  4.3%  pme mesh/force 0.630
           Step           Time
        5070000    10140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53526e+03    2.65950e+04    1.79691e+04    1.54624e+03   -4.27860e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11102e+03    1.56612e+05    6.13910e+05   -3.52414e+04   -4.52118e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50487e+04   -3.70137e+06    7.23133e+05   -2.97824e+06   -2.11569e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10017e+02   -2.06770e+02    1.23793e+01    4.48639e-06


DD  step 5074999  vol min/aver 0.619  load imb.: force  7.1%  pme mesh/force 0.689
           Step           Time
        5075000    10150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37371e+03    2.62987e+04    1.81818e+04    1.56800e+03   -4.16647e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21666e+03    1.56403e+05    6.12473e+05   -3.52523e+04   -4.52146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50574e+04   -3.70331e+06    7.21918e+05   -2.98139e+06   -2.11483e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09496e+02   -2.06898e+02    3.20859e+01    4.50573e-06


DD  step 5079999  vol min/aver 0.618  load imb.: force  3.5%  pme mesh/force 0.613
           Step           Time
        5080000    10160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71396e+03    2.63931e+04    1.83220e+04    1.55175e+03   -4.25508e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19503e+03    1.56070e+05    6.12324e+05   -3.51618e+04   -4.51687e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47943e+04   -3.69892e+06    7.21579e+05   -2.97734e+06   -2.11398e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09351e+02   -2.05838e+02   -3.70926e-01    4.41107e-06


DD  step 5084999  vol min/aver 0.618  load imb.: force  3.7%  pme mesh/force 0.621
           Step           Time
        5085000    10170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76857e+03    2.66510e+04    1.82038e+04    1.53244e+03   -4.17221e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07714e+03    1.55933e+05    6.10637e+05   -3.51721e+04   -4.51963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49027e+04   -3.70327e+06    7.22581e+05   -2.98069e+06   -2.11313e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09780e+02   -2.05959e+02   -7.09464e+01    4.46962e-06


DD  step 5089999  vol min/aver 0.621  load imb.: force  4.2%  pme mesh/force 0.641
           Step           Time
        5090000    10180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62015e+03    2.68011e+04    1.81219e+04    1.64626e+03   -4.26574e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94285e+03    1.55960e+05    6.11331e+05   -3.51023e+04   -4.51256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49543e+04   -3.69555e+06    7.21969e+05   -2.97358e+06   -2.11225e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09518e+02   -2.05144e+02   -5.60831e+01    4.48597e-06


DD  step 5094999  vol min/aver 0.621  load imb.: force  3.5%  pme mesh/force 0.620
           Step           Time
        5095000    10190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50724e+03    2.65991e+04    1.81302e+04    1.60136e+03   -4.13037e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17276e+03    1.55884e+05    6.10595e+05   -3.50922e+04   -4.51136e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49345e+04   -3.69516e+06    7.25024e+05   -2.97014e+06   -2.11147e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10828e+02   -2.05025e+02   -5.25543e+01    4.46184e-06


DD  step 5099999  vol min/aver 0.602  load imb.: force  4.5%  pme mesh/force 0.615
           Step           Time
        5100000    10200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42234e+03    2.64409e+04    1.80622e+04    1.59371e+03   -4.18906e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15352e+03    1.56205e+05    6.11368e+05   -3.51929e+04   -4.51827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48354e+04   -3.70157e+06    7.20684e+05   -2.98089e+06   -2.11053e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08967e+02   -2.06202e+02   -2.67405e+01    4.40941e-06


DD  step 5104999  vol min/aver 0.599  load imb.: force  3.9%  pme mesh/force 0.614
           Step           Time
        5105000    10210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31131e+03    2.64814e+04    1.80099e+04    1.54672e+03   -4.22816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96477e+03    1.56120e+05    6.14554e+05   -3.52125e+04   -4.52498e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49663e+04   -3.70547e+06    7.19586e+05   -2.98589e+06   -2.10969e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08496e+02   -2.06431e+02   -4.65652e+00    4.47574e-06


DD  step 5109999  vol min/aver 0.657  load imb.: force  4.1%  pme mesh/force 0.639
           Step           Time
        5110000    10220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78449e+03    2.62892e+04    1.82435e+04    1.69339e+03   -4.23329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17747e+03    1.56267e+05    6.10547e+05   -3.51692e+04   -4.51500e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49012e+04   -3.69850e+06    7.26545e+05   -2.97196e+06   -2.10891e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11480e+02   -2.05925e+02   -6.90318e+01    4.51110e-06


DD  step 5114999  vol min/aver 0.603  load imb.: force  3.5%  pme mesh/force 0.615
           Step           Time
        5115000    10230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35535e+03    2.65653e+04    1.82144e+04    1.66509e+03   -4.19394e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28575e+03    1.56125e+05    6.12588e+05   -3.51341e+04   -4.52054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47661e+04   -3.70230e+06    7.24709e+05   -2.97759e+06   -2.10809e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10693e+02   -2.05515e+02    1.11491e+00    4.48558e-06


DD  step 5119999  vol min/aver 0.607  load imb.: force  3.1%  pme mesh/force 0.611
           Step           Time
        5120000    10240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57906e+03    2.63797e+04    1.79564e+04    1.69642e+03   -4.04575e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06913e+03    1.55742e+05    6.11938e+05   -3.52374e+04   -4.52016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48674e+04   -3.70321e+06    7.20995e+05   -2.98222e+06   -2.10718e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09100e+02   -2.06723e+02   -3.42586e+01    4.44036e-06


DD  step 5124999  vol min/aver 0.660  load imb.: force  3.9%  pme mesh/force 0.608
           Step           Time
        5125000    10250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64694e+03    2.62089e+04    1.82111e+04    1.67938e+03   -4.24872e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09508e+03    1.55849e+05    6.17297e+05   -3.52137e+04   -4.52588e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45659e+04   -3.70379e+06    7.23415e+05   -2.98037e+06   -2.10633e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10138e+02   -2.06446e+02    8.43789e+01    4.57852e-06


DD  step 5129999  vol min/aver 0.625  load imb.: force  4.1%  pme mesh/force 0.622
           Step           Time
        5130000    10260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40191e+03    2.62032e+04    1.82222e+04    1.56990e+03   -4.26268e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23973e+03    1.55845e+05    6.12287e+05   -3.52119e+04   -4.51641e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51925e+04   -3.69892e+06    7.21072e+05   -2.97785e+06   -2.10547e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09133e+02   -2.06425e+02    1.91334e+01    4.50203e-06


DD  step 5134999  vol min/aver 0.661  load imb.: force  3.6%  pme mesh/force 0.618
           Step           Time
        5135000    10270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40535e+03    2.62929e+04    1.82043e+04    1.68738e+03   -4.19951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10720e+03    1.56402e+05    6.12110e+05   -3.51447e+04   -4.51896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47709e+04   -3.70132e+06    7.24961e+05   -2.97636e+06   -2.10462e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10801e+02   -2.05639e+02   -1.45661e+01    4.48077e-06


DD  step 5139999  vol min/aver 0.672  load imb.: force  4.3%  pme mesh/force 0.637
           Step           Time
        5140000    10280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49990e+03    2.63669e+04    1.81447e+04    1.56864e+03   -4.06958e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.31171e+03    1.56395e+05    6.15109e+05   -3.51973e+04   -4.52030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46842e+04   -3.69949e+06    7.22808e+05   -2.97668e+06   -2.10370e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09877e+02   -2.06254e+02    9.14985e+01    4.50420e-06


DD  step 5144999  vol min/aver 0.672  load imb.: force  3.8%  pme mesh/force 0.625
           Step           Time
        5145000    10290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31382e+03    2.60668e+04    1.80569e+04    1.65653e+03   -4.06384e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23283e+03    1.56566e+05    6.14548e+05   -3.52099e+04   -4.52297e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48929e+04   -3.70291e+06    7.22853e+05   -2.98006e+06   -2.10286e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09897e+02   -2.06401e+02    6.17464e+01    4.56473e-06


DD  step 5149999  vol min/aver 0.678  load imb.: force  3.2%  pme mesh/force 0.616
           Step           Time
        5150000    10300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54049e+03    2.67349e+04    1.81859e+04    1.64611e+03   -4.18173e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02281e+03    1.55988e+05    6.07887e+05   -3.51893e+04   -4.50960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47707e+04   -3.69619e+06    7.25310e+05   -2.97088e+06   -2.10203e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10950e+02   -2.06160e+02   -6.64965e+01    4.54610e-06


DD  step 5154999  vol min/aver 0.681  load imb.: force  4.0%  pme mesh/force 0.623
           Step           Time
        5155000    10310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60395e+03    2.67093e+04    1.80845e+04    1.58212e+03   -4.23834e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11339e+03    1.56388e+05    6.14148e+05   -3.51515e+04   -4.51955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48321e+04   -3.69948e+06    7.24257e+05   -2.97522e+06   -2.10101e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10499e+02   -2.05718e+02    5.01527e+01    4.41080e-06


DD  step 5159999  vol min/aver 0.616  load imb.: force  4.1%  pme mesh/force 0.616
           Step           Time
        5160000    10320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53430e+03    2.66213e+04    1.81678e+04    1.62218e+03   -4.02013e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15717e+03    1.55852e+05    6.12756e+05   -3.52437e+04   -4.51928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50035e+04   -3.70084e+06    7.21857e+05   -2.97898e+06   -2.10023e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09470e+02   -2.06798e+02    4.90522e+01    4.56529e-06


DD  step 5164999  vol min/aver 0.626  load imb.: force  4.3%  pme mesh/force 0.624
           Step           Time
        5165000    10330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57345e+03    2.66092e+04    1.80404e+04    1.62073e+03   -4.11159e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17131e+03    1.55649e+05    6.13446e+05   -3.51227e+04   -4.51731e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48704e+04   -3.69857e+06    7.24472e+05   -2.97409e+06   -2.09937e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10591e+02   -2.05382e+02    3.58633e+01    4.58808e-06


DD  step 5169999  vol min/aver 0.687  load imb.: force  3.9%  pme mesh/force 0.620
           Step           Time
        5170000    10340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55651e+03    2.69730e+04    1.79834e+04    1.62977e+03   -4.21097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10420e+03    1.55572e+05    6.12881e+05   -3.51560e+04   -4.52010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47579e+04   -3.70201e+06    7.22552e+05   -2.97946e+06   -2.09846e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09768e+02   -2.05770e+02   -6.82385e+01    4.49543e-06


DD  step 5174999  vol min/aver 0.668  load imb.: force  4.1%  pme mesh/force 0.625
           Step           Time
        5175000    10350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.91837e+03    2.67317e+04    1.79425e+04    1.61670e+03   -4.12215e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08645e+03    1.55783e+05    6.11146e+05   -3.51886e+04   -4.51562e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48150e+04   -3.69889e+06    7.23662e+05   -2.97522e+06   -2.09761e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10243e+02   -2.06152e+02   -2.05788e+01    4.52873e-06


DD  step 5179999  vol min/aver 0.680  load imb.: force  4.2%  pme mesh/force 0.627
           Step           Time
        5180000    10360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61586e+03    2.65498e+04    1.82388e+04    1.56238e+03   -4.18405e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05590e+03    1.55290e+05    6.10094e+05   -3.51735e+04   -4.51382e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48607e+04   -3.69891e+06    7.24877e+05   -2.97404e+06   -2.09682e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10764e+02   -2.05975e+02   -2.23023e+01    4.40639e-06


DD  step 5184999  vol min/aver 0.641  load imb.: force  3.4%  pme mesh/force 0.610
           Step           Time
        5185000    10370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66803e+03    2.64642e+04    1.81841e+04    1.54016e+03   -4.05792e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18649e+03    1.55848e+05    6.13624e+05   -3.51652e+04   -4.51933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48233e+04   -3.70021e+06    7.24500e+05   -2.97571e+06   -2.09595e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10603e+02   -2.05878e+02   -2.57198e+01    4.66633e-06


DD  step 5189999  vol min/aver 0.642  load imb.: force  3.7%  pme mesh/force 0.631
           Step           Time
        5190000    10380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61593e+03    2.64886e+04    1.80524e+04    1.54453e+03   -4.11837e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11361e+03    1.55358e+05    6.13082e+05   -3.51256e+04   -4.51712e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51344e+04   -3.69898e+06    7.21449e+05   -2.97753e+06   -2.09509e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09295e+02   -2.05416e+02   -8.75629e+00    4.56794e-06


DD  step 5194999  vol min/aver 0.658  load imb.: force  3.7%  pme mesh/force 0.644
           Step           Time
        5195000    10390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57285e+03    2.62449e+04    1.82412e+04    1.61742e+03   -4.00532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02642e+03    1.55699e+05    6.10840e+05   -3.51703e+04   -4.51733e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50446e+04   -3.70122e+06    7.23459e+05   -2.97776e+06   -2.09429e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10157e+02   -2.05938e+02   -7.30681e+01    4.46047e-06


DD  step 5199999  vol min/aver 0.660  load imb.: force  4.2%  pme mesh/force 0.630
           Step           Time
        5200000    10400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51058e+03    2.62645e+04    1.81872e+04    1.68011e+03   -4.18545e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03979e+03    1.56895e+05    6.11615e+05   -3.52072e+04   -4.51538e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47541e+04   -3.69783e+06    7.23864e+05   -2.97397e+06   -2.09351e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10331e+02   -2.06370e+02   -9.66440e+00    4.49409e-06


DD  step 5204999  vol min/aver 0.673  load imb.: force  3.9%  pme mesh/force 0.613
           Step           Time
        5205000    10410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59729e+03    2.64655e+04    1.79423e+04    1.55257e+03   -4.11634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02004e+03    1.56063e+05    6.09795e+05   -3.51095e+04   -4.51728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49714e+04   -3.70210e+06    7.21264e+05   -2.98083e+06   -2.09256e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09215e+02   -2.05227e+02   -1.26626e+02    4.47396e-06


DD  step 5209999  vol min/aver 0.654  load imb.: force  4.1%  pme mesh/force 0.617
           Step           Time
        5210000    10420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69940e+03    2.69898e+04    1.80638e+04    1.60542e+03   -4.10539e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03815e+03    1.56014e+05    6.17691e+05   -3.51819e+04   -4.52223e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50464e+04   -3.69837e+06    7.21100e+05   -2.97727e+06   -2.09164e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09145e+02   -2.06074e+02    9.57584e+01    4.39252e-06


DD  step 5214999  vol min/aver 0.689  load imb.: force  4.6%  pme mesh/force 0.646
           Step           Time
        5215000    10430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43417e+03    2.60651e+04    1.83296e+04    1.76292e+03   -4.07949e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20449e+03    1.56467e+05    6.14025e+05   -3.51829e+04   -4.52114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49290e+04   -3.70118e+06    7.22306e+05   -2.97887e+06   -2.09085e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09663e+02   -2.06086e+02    1.14722e+01    4.57376e-06


DD  step 5219999  vol min/aver 0.694  load imb.: force  4.0%  pme mesh/force 0.618
           Step           Time
        5220000    10440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59213e+03    2.63562e+04    1.81740e+04    1.63234e+03   -3.92522e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14048e+03    1.56588e+05    6.13012e+05   -3.51602e+04   -4.51725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50756e+04   -3.69776e+06    7.22335e+05   -2.97543e+06   -2.08995e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09675e+02   -2.05819e+02   -1.25839e+00    4.54094e-06


DD  step 5224999  vol min/aver 0.682  load imb.: force  3.9%  pme mesh/force 0.602
           Step           Time
        5225000    10450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61772e+03    2.68786e+04    1.80875e+04    1.70705e+03   -3.95105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18838e+03    1.55659e+05    6.11602e+05   -3.52157e+04   -4.51922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50935e+04   -3.70155e+06    7.24980e+05   -2.97657e+06   -2.08911e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10809e+02   -2.06469e+02   -1.41637e+01    4.52587e-06


DD  step 5229999  vol min/aver 0.653  load imb.: force  4.1%  pme mesh/force 0.615
           Step           Time
        5230000    10460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58569e+03    2.62238e+04    1.82380e+04    1.61152e+03   -4.12222e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08443e+03    1.56543e+05    6.15316e+05   -3.51848e+04   -4.52326e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48166e+04   -3.70215e+06    7.23441e+05   -2.97871e+06   -2.08837e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10149e+02   -2.06107e+02   -5.36507e+00    4.46451e-06


DD  step 5234999  vol min/aver 0.682  load imb.: force  4.3%  pme mesh/force 0.649
           Step           Time
        5235000    10470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69805e+03    2.64868e+04    1.78932e+04    1.62547e+03   -4.09872e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13443e+03    1.56695e+05    6.14864e+05   -3.51704e+04   -4.51754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47500e+04   -3.69666e+06    7.23954e+05   -2.97271e+06   -2.08746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10369e+02   -2.05939e+02    8.02385e+01    4.49163e-06


DD  step 5239999  vol min/aver 0.682  load imb.: force  3.8%  pme mesh/force 0.620
           Step           Time
        5240000    10480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58531e+03    2.64192e+04    1.82048e+04    1.73563e+03   -3.98861e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30715e+03    1.56136e+05    6.11017e+05   -3.51741e+04   -4.51637e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48372e+04   -3.69929e+06    7.20869e+05   -2.97842e+06   -2.08655e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09046e+02   -2.05983e+02    1.68742e+01    4.46739e-06


DD  step 5244999  vol min/aver 0.676  load imb.: force  6.9%  pme mesh/force 0.677
           Step           Time
        5245000    10490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61759e+03    2.62171e+04    1.81615e+04    1.74012e+03   -4.12874e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17190e+03    1.56297e+05    6.10307e+05   -3.51761e+04   -4.51498e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51018e+04   -3.69867e+06    7.22201e+05   -2.97647e+06   -2.08574e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09617e+02   -2.06005e+02   -3.50484e+01    4.57011e-06


DD  step 5249999  vol min/aver 0.685  load imb.: force  3.2%  pme mesh/force 0.621
           Step           Time
        5250000    10500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40196e+03    2.66051e+04    1.79906e+04    1.65194e+03   -4.20232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08742e+03    1.56510e+05    6.17906e+05   -3.51746e+04   -4.52582e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47755e+04   -3.70227e+06    7.22767e+05   -2.97950e+06   -2.08487e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09860e+02   -2.05988e+02    6.81881e+01    4.46752e-06

Writing checkpoint, step 5254450 at Tue Jan 31 14:10:39 2023



DD  step 5254999  vol min/aver 0.670  load imb.: force  3.7%  pme mesh/force 0.610
           Step           Time
        5255000    10510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56834e+03    2.69635e+04    1.80202e+04    1.61265e+03   -4.08914e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13120e+03    1.56541e+05    6.12015e+05   -3.51903e+04   -4.51724e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48552e+04   -3.69881e+06    7.22744e+05   -2.97607e+06   -2.08402e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09850e+02   -2.06172e+02    9.01413e-01    4.57366e-06


DD  step 5259999  vol min/aver 0.628  load imb.: force  3.6%  pme mesh/force 0.633
           Step           Time
        5260000    10520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46638e+03    2.65690e+04    1.82793e+04    1.67355e+03   -4.05544e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19908e+03    1.56590e+05    6.15130e+05   -3.51668e+04   -4.51933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49095e+04   -3.69774e+06    7.21647e+05   -2.97609e+06   -2.08322e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09380e+02   -2.05898e+02    7.76487e+01    4.51222e-06


DD  step 5264999  vol min/aver 0.682  load imb.: force  3.3%  pme mesh/force 0.606
           Step           Time
        5265000    10530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73677e+03    2.63204e+04    1.79001e+04    1.56848e+03   -3.99761e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03983e+03    1.57069e+05    6.11380e+05   -3.51881e+04   -4.51946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49724e+04   -3.70166e+06    7.20869e+05   -2.98079e+06   -2.08230e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09046e+02   -2.06146e+02   -6.45779e+01    4.48739e-06


DD  step 5269999  vol min/aver 0.680  load imb.: force  3.9%  pme mesh/force 0.618
           Step           Time
        5270000    10540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56326e+03    2.70981e+04    1.80037e+04    1.63218e+03   -4.01853e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05899e+03    1.56283e+05    6.16374e+05   -3.51678e+04   -4.52431e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50505e+04   -3.70143e+06    7.23157e+05   -2.97828e+06   -2.08149e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10027e+02   -2.05908e+02    4.57438e+01    4.52168e-06


DD  step 5274999  vol min/aver 0.680  load imb.: force  4.0%  pme mesh/force 0.613
           Step           Time
        5275000    10550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54518e+03    2.64484e+04    1.78519e+04    1.70317e+03   -3.99176e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10270e+03    1.56151e+05    6.11859e+05   -3.51943e+04   -4.51564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50614e+04   -3.69810e+06    7.23383e+05   -2.97472e+06   -2.08067e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10124e+02   -2.06219e+02    2.82785e+01    4.53756e-06


DD  step 5279999  vol min/aver 0.695  load imb.: force  4.2%  pme mesh/force 0.612
           Step           Time
        5280000    10560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59549e+03    2.60169e+04    1.80805e+04    1.67961e+03   -4.02107e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15449e+03    1.56595e+05    6.11489e+05   -3.51285e+04   -4.51895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49029e+04   -3.70159e+06    7.20419e+05   -2.98117e+06   -2.07981e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08854e+02   -2.05449e+02   -6.17846e+01    4.49666e-06


DD  step 5284999  vol min/aver 0.693  load imb.: force  4.3%  pme mesh/force 0.617
           Step           Time
        5285000    10570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36606e+03    2.61130e+04    1.79969e+04    1.65361e+03   -4.13970e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28635e+03    1.56721e+05    6.09438e+05   -3.52041e+04   -4.51550e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49147e+04   -3.70035e+06    7.24298e+05   -2.97605e+06   -2.07897e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10516e+02   -2.06333e+02    1.83958e+00    4.59671e-06


DD  step 5289999  vol min/aver 0.683  load imb.: force  4.6%  pme mesh/force 0.615
           Step           Time
        5290000    10580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44186e+03    2.71400e+04    1.80850e+04    1.59078e+03   -4.18883e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20797e+03    1.55879e+05    6.07902e+05   -3.51133e+04   -4.51058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48454e+04   -3.69679e+06    7.22333e+05   -2.97445e+06   -2.07810e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09674e+02   -2.05271e+02   -5.16160e+01    4.59251e-06


DD  step 5294999  vol min/aver 0.686  load imb.: force  3.2%  pme mesh/force 0.619
           Step           Time
        5295000    10590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57714e+03    2.67997e+04    1.81158e+04    1.57890e+03   -4.09405e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04294e+03    1.56422e+05    6.12074e+05   -3.51337e+04   -4.51742e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51892e+04   -3.69885e+06    7.23157e+05   -2.97570e+06   -2.07721e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10027e+02   -2.05510e+02   -2.44511e+01    4.49408e-06


DD  step 5299999  vol min/aver 0.661  load imb.: force  5.1%  pme mesh/force 0.631
           Step           Time
        5300000    10600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56561e+03    2.66039e+04    1.83864e+04    1.67924e+03   -4.12300e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18461e+03    1.56891e+05    6.11665e+05   -3.51884e+04   -4.51989e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49670e+04   -3.70126e+06    7.24938e+05   -2.97632e+06   -2.07638e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10791e+02   -2.06149e+02   -1.74757e+01    4.48240e-06


DD  step 5304999  vol min/aver 0.676  load imb.: force  4.2%  pme mesh/force 0.631
           Step           Time
        5305000    10610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.87796e+03    2.69223e+04    1.81619e+04    1.65725e+03   -4.13787e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16265e+03    1.56696e+05    6.08622e+05   -3.51760e+04   -4.51292e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47069e+04   -3.69742e+06    7.25774e+05   -2.97165e+06   -2.07548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11149e+02   -2.06005e+02   -3.92402e+01    4.54964e-06


DD  step 5309999  vol min/aver 0.679  load imb.: force  6.5%  pme mesh/force 0.644
           Step           Time
        5310000    10620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.85571e+03    2.68757e+04    1.80651e+04    1.66062e+03   -4.23587e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97308e+03    1.55947e+05    6.14005e+05   -3.51439e+04   -4.52107e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49693e+04   -3.70110e+06    7.23901e+05   -2.97720e+06   -2.07465e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10346e+02   -2.05629e+02   -3.10253e+01    4.57308e-06


DD  step 5314999  vol min/aver 0.681  load imb.: force  3.8%  pme mesh/force 0.621
           Step           Time
        5315000    10630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61078e+03    2.66970e+04    1.82285e+04    1.65225e+03   -4.18527e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18346e+03    1.56271e+05    6.14812e+05   -3.51937e+04   -4.51825e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46678e+04   -3.69751e+06    7.23748e+05   -2.97376e+06   -2.07380e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10281e+02   -2.06212e+02    6.47590e+01    4.58092e-06


DD  step 5319999  vol min/aver 0.673  load imb.: force  4.0%  pme mesh/force 0.614
           Step           Time
        5320000    10640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63723e+03    2.63895e+04    1.81417e+04    1.57232e+03   -4.10812e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15618e+03    1.56400e+05    6.15123e+05   -3.51602e+04   -4.51885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49343e+04   -3.69777e+06    7.22002e+05   -2.97576e+06   -2.07299e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09532e+02   -2.05820e+02    6.19012e+01    4.63066e-06


DD  step 5324999  vol min/aver 0.676  load imb.: force  3.1%  pme mesh/force 0.611
           Step           Time
        5325000    10650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44416e+03    2.68913e+04    1.82337e+04    1.74045e+03   -4.00681e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15309e+03    1.56257e+05    6.09757e+05   -3.51574e+04   -4.51322e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51477e+04   -3.69676e+06    7.23389e+05   -2.97337e+06   -2.07213e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10127e+02   -2.05787e+02   -2.84192e+01    4.47089e-06


DD  step 5329999  vol min/aver 0.675  load imb.: force  4.3%  pme mesh/force 0.634
           Step           Time
        5330000    10660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49956e+03    2.58287e+04    1.80871e+04    1.75253e+03   -4.12461e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23942e+03    1.56523e+05    6.12536e+05   -3.51552e+04   -4.51779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51422e+04   -3.69946e+06    7.21930e+05   -2.97753e+06   -2.07120e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09501e+02   -2.05761e+02   -7.62799e+00    4.73068e-06


DD  step 5334999  vol min/aver 0.686  load imb.: force  6.1%  pme mesh/force 0.664
           Step           Time
        5335000    10670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59693e+03    2.64092e+04    1.80409e+04    1.59393e+03   -4.12216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21085e+03    1.56174e+05    6.13012e+05   -3.52112e+04   -4.51950e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49536e+04   -3.70084e+06    7.22270e+05   -2.97857e+06   -2.07040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09647e+02   -2.06417e+02    3.53294e+01    4.48116e-06


DD  step 5339999  vol min/aver 0.674  load imb.: force  4.4%  pme mesh/force 0.610
           Step           Time
        5340000    10680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.92957e+03    2.60698e+04    1.79831e+04    1.67946e+03   -4.19446e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02042e+03    1.56136e+05    6.12513e+05   -3.51982e+04   -4.51876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49091e+04   -3.70091e+06    7.22963e+05   -2.97795e+06   -2.06952e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09944e+02   -2.06265e+02   -3.21516e+01    4.53828e-06


DD  step 5344999  vol min/aver 0.680  load imb.: force  6.1%  pme mesh/force 0.638
           Step           Time
        5345000    10690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18859e+03    2.67244e+04    1.80555e+04    1.51980e+03   -4.14915e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25727e+03    1.55922e+05    6.11959e+05   -3.51917e+04   -4.51580e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48041e+04   -3.69871e+06    7.21663e+05   -2.97705e+06   -2.06866e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09387e+02   -2.06189e+02    1.58907e+01    4.57077e-06


DD  step 5349999  vol min/aver 0.667  load imb.: force  5.2%  pme mesh/force 0.650
           Step           Time
        5350000    10700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35159e+03    2.67712e+04    1.79225e+04    1.55039e+03   -4.14494e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03624e+03    1.56394e+05    6.08920e+05   -3.51415e+04   -4.51136e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51376e+04   -3.69657e+06    7.21099e+05   -2.97547e+06   -2.06784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09145e+02   -2.05601e+02   -2.34563e+01    4.46888e-06


DD  step 5354999  vol min/aver 0.651  load imb.: force  5.2%  pme mesh/force 0.635
           Step           Time
        5355000    10710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49551e+03    2.65189e+04    1.82085e+04    1.56559e+03   -4.28419e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20045e+03    1.56426e+05    6.13095e+05   -3.51699e+04   -4.51672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50075e+04   -3.69766e+06    7.21239e+05   -2.97642e+06   -2.06696e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09205e+02   -2.05933e+02    4.77043e+01    4.51651e-06


DD  step 5359999  vol min/aver 0.687  load imb.: force  4.2%  pme mesh/force 0.633
           Step           Time
        5360000    10720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.80618e+03    2.69799e+04    1.82108e+04    1.57525e+03   -4.10065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18742e+03    1.55776e+05    6.15451e+05   -3.52081e+04   -4.51939e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47456e+04   -3.69797e+06    7.24425e+05   -2.97354e+06   -2.06615e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10571e+02   -2.06380e+02    1.18351e+02    4.52437e-06


DD  step 5364999  vol min/aver 0.698  load imb.: force  3.7%  pme mesh/force 0.610
           Step           Time
        5365000    10730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.91812e+03    2.67058e+04    1.81942e+04    1.60713e+03   -4.25530e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13524e+03    1.55892e+05    6.09044e+05   -3.51841e+04   -4.51345e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51074e+04   -3.69828e+06    7.26159e+05   -2.97212e+06   -2.06527e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11314e+02   -2.06100e+02   -8.34716e+01    4.50609e-06


DD  step 5369999  vol min/aver 0.675  load imb.: force  3.7%  pme mesh/force 0.620
           Step           Time
        5370000    10740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66311e+03    2.60191e+04    1.81907e+04    1.66535e+03   -4.25532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11017e+03    1.55696e+05    6.09396e+05   -3.51635e+04   -4.51598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48824e+04   -3.70177e+06    7.24332e+05   -2.97744e+06   -2.06450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10531e+02   -2.05859e+02   -4.28711e+01    4.66857e-06


DD  step 5374999  vol min/aver 0.660  load imb.: force  6.8%  pme mesh/force 0.632
           Step           Time
        5375000    10750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71159e+03    2.62833e+04    1.81311e+04    1.57806e+03   -4.21714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13573e+03    1.55759e+05    6.12771e+05   -3.51697e+04   -4.51839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50247e+04   -3.70038e+06    7.21981e+05   -2.97840e+06   -2.06357e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09523e+02   -2.05931e+02    3.98099e+00    4.53295e-06


DD  step 5379999  vol min/aver 0.696  load imb.: force  3.7%  pme mesh/force 0.604
           Step           Time
        5380000    10760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.88276e+03    2.67682e+04    1.81085e+04    1.68474e+03   -4.17305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95748e+03    1.55544e+05    6.14334e+05   -3.52112e+04   -4.52009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47404e+04   -3.70045e+06    7.23917e+05   -2.97653e+06   -2.06270e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10353e+02   -2.06416e+02    7.02036e+00    4.52611e-06


DD  step 5384999  vol min/aver 0.692  load imb.: force  3.8%  pme mesh/force 0.620
           Step           Time
        5385000    10770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59017e+03    2.63857e+04    1.81459e+04    1.63623e+03   -4.16907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08495e+03    1.55755e+05    6.11058e+05   -3.51105e+04   -4.51699e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47200e+04   -3.70090e+06    7.23372e+05   -2.97752e+06   -2.06188e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10120e+02   -2.05239e+02   -8.60779e+01    4.56163e-06


DD  step 5389999  vol min/aver 0.679  load imb.: force  5.0%  pme mesh/force 0.654
           Step           Time
        5390000    10780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44391e+03    2.64211e+04    1.78995e+04    1.62017e+03   -4.09672e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25340e+03    1.56294e+05    6.13850e+05   -3.51666e+04   -4.51691e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48748e+04   -3.69752e+06    7.22430e+05   -2.97508e+06   -2.06097e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09716e+02   -2.05894e+02    6.43072e+01    4.48531e-06


DD  step 5394999  vol min/aver 0.666  load imb.: force  4.5%  pme mesh/force 0.640
           Step           Time
        5395000    10790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72921e+03    2.68751e+04    1.80983e+04    1.67549e+03   -4.27514e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00626e+03    1.55940e+05    6.12537e+05   -3.51421e+04   -4.51422e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51308e+04   -3.69564e+06    7.21945e+05   -2.97370e+06   -2.06008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09507e+02   -2.05608e+02   -5.27025e+00    4.55265e-06


DD  step 5399999  vol min/aver 0.684  load imb.: force  4.3%  pme mesh/force 0.628
           Step           Time
        5400000    10800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60621e+03    2.61133e+04    1.83196e+04    1.63173e+03   -4.05774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18187e+03    1.56149e+05    6.13115e+05   -3.51643e+04   -4.51974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51872e+04   -3.70066e+06    7.23853e+05   -2.97681e+06   -2.05929e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10326e+02   -2.05868e+02   -3.05045e+01    4.53198e-06


DD  step 5404999  vol min/aver 0.692  load imb.: force  6.4%  pme mesh/force 0.650
           Step           Time
        5405000    10810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49387e+03    2.64327e+04    1.80812e+04    1.67429e+03   -4.05036e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08854e+03    1.56386e+05    6.11808e+05   -3.51635e+04   -4.51798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49148e+04   -3.70031e+06    7.23446e+05   -2.97686e+06   -2.05841e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10151e+02   -2.05859e+02   -1.34085e+01    4.46819e-06


DD  step 5409999  vol min/aver 0.697  load imb.: force  4.1%  pme mesh/force 0.616
           Step           Time
        5410000    10820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54954e+03    2.60661e+04    1.80651e+04    1.67339e+03   -4.17768e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23984e+03    1.56148e+05    6.10554e+05   -3.51090e+04   -4.51507e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51679e+04   -3.69889e+06    7.21015e+05   -2.97787e+06   -2.05757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09109e+02   -2.05221e+02   -4.43389e+01    4.69637e-06


DD  step 5414999  vol min/aver 0.692  load imb.: force  3.2%  pme mesh/force 0.616
           Step           Time
        5415000    10830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48152e+03    2.61522e+04    1.82448e+04    1.70602e+03   -4.21263e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23561e+03    1.56482e+05    6.10806e+05   -3.51650e+04   -4.51742e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51130e+04   -3.70058e+06    7.20840e+05   -2.97974e+06   -2.05674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09034e+02   -2.05875e+02   -3.41687e+01    4.55741e-06


DD  step 5419999  vol min/aver 0.679  load imb.: force  7.1%  pme mesh/force 0.657
           Step           Time
        5420000    10840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44008e+03    2.67138e+04    1.79617e+04    1.68310e+03   -4.07930e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13021e+03    1.56576e+05    6.11899e+05   -3.52075e+04   -4.51605e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47322e+04   -3.69820e+06    7.23321e+05   -2.97488e+06   -2.05592e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10098e+02   -2.06373e+02    2.89834e+01    4.56224e-06


DD  step 5424999  vol min/aver 0.673  load imb.: force  4.0%  pme mesh/force 0.628
           Step           Time
        5425000    10850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49993e+03    2.62339e+04    1.81791e+04    1.62841e+03   -4.09208e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10131e+03    1.55561e+05    6.07889e+05   -3.51148e+04   -4.51552e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48385e+04   -3.70280e+06    7.23169e+05   -2.97963e+06   -2.05507e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10033e+02   -2.05290e+02   -1.57041e+02    4.59533e-06


DD  step 5429999  vol min/aver 0.687  load imb.: force  4.7%  pme mesh/force 0.628
           Step           Time
        5430000    10860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39945e+03    2.66510e+04    1.80937e+04    1.60462e+03   -4.18886e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18698e+03    1.55985e+05    6.10858e+05   -3.51146e+04   -4.51740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48173e+04   -3.70110e+06    7.24948e+05   -2.97615e+06   -2.05420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10795e+02   -2.05287e+02   -4.06382e+01    4.69353e-06


DD  step 5434999  vol min/aver 0.700  load imb.: force  3.7%  pme mesh/force 0.612
           Step           Time
        5435000    10870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.86718e+03    2.67471e+04    1.79814e+04    1.57898e+03   -4.19143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09785e+03    1.56006e+05    6.15721e+05   -3.51691e+04   -4.51688e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49094e+04   -3.69533e+06    7.22466e+05   -2.97287e+06   -2.05337e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09731e+02   -2.05923e+02    8.24373e+01    4.57645e-06


DD  step 5439999  vol min/aver 0.686  load imb.: force  4.1%  pme mesh/force 0.614
           Step           Time
        5440000    10880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69056e+03    2.69269e+04    1.80682e+04    1.63519e+03   -4.18905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98834e+03    1.56020e+05    6.10466e+05   -3.51326e+04   -4.51704e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48924e+04   -3.70067e+06    7.23252e+05   -2.97742e+06   -2.05251e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10068e+02   -2.05497e+02   -6.17342e+01    4.56449e-06


DD  step 5444999  vol min/aver 0.704  load imb.: force  3.8%  pme mesh/force 0.623
           Step           Time
        5445000    10890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34030e+03    2.65293e+04    1.79484e+04    1.63972e+03   -4.16677e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.34427e+03    1.55706e+05    6.11302e+05   -3.51561e+04   -4.51570e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49000e+04   -3.69931e+06    7.21740e+05   -2.97757e+06   -2.05167e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09420e+02   -2.05771e+02   -1.95560e+01    4.59752e-06


DD  step 5449999  vol min/aver 0.698  load imb.: force  4.0%  pme mesh/force 0.625
           Step           Time
        5450000    10900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58036e+03    2.67189e+04    1.81389e+04    1.68829e+03   -4.16987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08096e+03    1.55981e+05    6.10010e+05   -3.51293e+04   -4.51106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49568e+04   -3.69521e+06    7.21428e+05   -2.97378e+06   -2.05078e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09286e+02   -2.05458e+02   -1.73923e+01    4.52958e-06


DD  step 5454999  vol min/aver 0.699  load imb.: force  3.1%  pme mesh/force 0.612
           Step           Time
        5455000    10910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42271e+03    2.63877e+04    1.82332e+04    1.66273e+03   -4.16424e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06623e+03    1.56225e+05    6.12938e+05   -3.51524e+04   -4.51668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48019e+04   -3.69826e+06    7.22420e+05   -2.97584e+06   -2.04994e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09711e+02   -2.05728e+02    2.54157e+01    4.65026e-06


DD  step 5459999  vol min/aver 0.703  load imb.: force  4.5%  pme mesh/force 0.609
           Step           Time
        5460000    10920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63433e+03    2.65950e+04    1.83491e+04    1.58318e+03   -4.07042e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20133e+03    1.56325e+05    6.13238e+05   -3.51333e+04   -4.51773e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47992e+04   -3.69821e+06    7.21619e+05   -2.97659e+06   -2.04904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09368e+02   -2.05506e+02   -5.03217e+00    4.53412e-06


DD  step 5464999  vol min/aver 0.674  load imb.: force  3.6%  pme mesh/force 0.631
           Step           Time
        5465000    10930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66931e+03    2.65494e+04    1.81345e+04    1.68474e+03   -4.21636e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06829e+03    1.55807e+05    6.16003e+05   -3.52115e+04   -4.52527e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49901e+04   -3.70379e+06    7.24669e+05   -2.97912e+06   -2.04826e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10676e+02   -2.06420e+02    6.81397e+01    4.47745e-06


DD  step 5469999  vol min/aver 0.677  load imb.: force  4.0%  pme mesh/force 0.612
           Step           Time
        5470000    10940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61096e+03    2.65110e+04    1.80780e+04    1.61752e+03   -4.12730e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16924e+03    1.57167e+05    6.13542e+05   -3.51865e+04   -4.52027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47521e+04   -3.70013e+06    7.25176e+05   -2.97496e+06   -2.04739e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10893e+02   -2.06127e+02    3.79269e+01    4.49771e-06


DD  step 5474999  vol min/aver 0.670  load imb.: force  5.3%  pme mesh/force 0.639
           Step           Time
        5475000    10950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24977e+03    2.65477e+04    1.80104e+04    1.57715e+03   -4.13433e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21794e+03    1.56443e+05    6.13142e+05   -3.52011e+04   -4.52103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48331e+04   -3.70235e+06    7.21524e+05   -2.98082e+06   -2.04652e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09327e+02   -2.06298e+02   -3.54285e+01    4.49376e-06


DD  step 5479999  vol min/aver 0.693  load imb.: force  3.9%  pme mesh/force 0.632
           Step           Time
        5480000    10960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54884e+03    2.65340e+04    1.82646e+04    1.72886e+03   -4.17138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21612e+03    1.56991e+05    6.10792e+05   -3.51995e+04   -4.51826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46688e+04   -3.70089e+06    7.24119e+05   -2.97677e+06   -2.04571e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10440e+02   -2.06280e+02    5.92039e+00    4.55308e-06


DD  step 5484999  vol min/aver 0.707  load imb.: force  3.6%  pme mesh/force 0.613
           Step           Time
        5485000    10970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43755e+03    2.61772e+04    1.80825e+04    1.60360e+03   -4.14214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16931e+03    1.56320e+05    6.12791e+05   -3.52011e+04   -4.52091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49025e+04   -3.70277e+06    7.25476e+05   -2.97729e+06   -2.04492e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11021e+02   -2.06298e+02   -1.40775e+01    4.62090e-06


DD  step 5489999  vol min/aver 0.676  load imb.: force  3.8%  pme mesh/force 0.614
           Step           Time
        5490000    10980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71802e+03    2.68377e+04    1.83402e+04    1.59532e+03   -4.11930e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10757e+03    1.56324e+05    6.11384e+05   -3.51088e+04   -4.51743e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46444e+04   -3.69971e+06    7.23040e+05   -2.97667e+06   -2.04401e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09977e+02   -2.05219e+02   -5.32635e+01    4.64561e-06

Writing checkpoint, step 5493200 at Tue Jan 31 14:25:39 2023



DD  step 5494999  vol min/aver 0.698  load imb.: force  3.7%  pme mesh/force 0.614
           Step           Time
        5495000    10990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73170e+03    2.63346e+04    1.81690e+04    1.57597e+03   -4.05115e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01180e+03    1.55910e+05    6.09427e+05   -3.51844e+04   -4.51664e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48709e+04   -3.70185e+06    7.23804e+05   -2.97804e+06   -2.04318e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10304e+02   -2.06103e+02   -8.17714e+01    4.51314e-06


DD  step 5499999  vol min/aver 0.704  load imb.: force  4.0%  pme mesh/force 0.615
           Step           Time
        5500000    11000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55376e+03    2.66775e+04    1.82114e+04    1.59736e+03   -4.24092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17397e+03    1.56032e+05    6.14137e+05   -3.51665e+04   -4.51822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47527e+04   -3.69849e+06    7.24761e+05   -2.97373e+06   -2.04229e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10715e+02   -2.05893e+02    3.69359e+01    4.52255e-06


DD  step 5504999  vol min/aver 0.693  load imb.: force  5.4%  pme mesh/force 0.708
           Step           Time
        5505000    11010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55917e+03    2.69167e+04    1.81386e+04    1.63434e+03   -4.13148e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17062e+03    1.56367e+05    6.15457e+05   -3.51604e+04   -4.52036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47696e+04   -3.69863e+06    7.24290e+05   -2.97434e+06   -2.04145e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10513e+02   -2.05822e+02    5.54986e+01    4.55012e-06


DD  step 5509999  vol min/aver 0.676  load imb.: force  4.0%  pme mesh/force 0.603
           Step           Time
        5510000    11020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.92155e+03    2.60902e+04    1.81774e+04    1.58742e+03   -4.16052e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14886e+03    1.56612e+05    6.11421e+05   -3.52359e+04   -4.51688e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47873e+04   -3.69953e+06    7.21897e+05   -2.97764e+06   -2.04060e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09487e+02   -2.06706e+02   -3.44587e+01    4.51456e-06


DD  step 5514999  vol min/aver 0.649  load imb.: force  4.2%  pme mesh/force 0.614
           Step           Time
        5515000    11030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64402e+03    2.64294e+04    1.82887e+04    1.70148e+03   -4.22370e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97905e+03    1.55727e+05    6.12296e+05   -3.51266e+04   -4.52066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50737e+04   -3.70287e+06    7.25101e+05   -2.97777e+06   -2.03976e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10861e+02   -2.05427e+02   -5.29346e+01    4.51280e-06


DD  step 5519999  vol min/aver 0.675  load imb.: force  2.9%  pme mesh/force 0.605
           Step           Time
        5520000    11040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50440e+03    2.66706e+04    1.84123e+04    1.64567e+03   -4.19324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11862e+03    1.56280e+05    6.12067e+05   -3.51562e+04   -4.51581e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47591e+04   -3.69770e+06    7.22390e+05   -2.97531e+06   -2.03893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09698e+02   -2.05772e+02    1.59413e+01    4.54744e-06


DD  step 5524999  vol min/aver 0.701  load imb.: force  4.5%  pme mesh/force 0.616
           Step           Time
        5525000    11050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44698e+03    2.68324e+04    1.81896e+04    1.69679e+03   -4.14334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18600e+03    1.55965e+05    6.11802e+05   -3.51795e+04   -4.51700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51629e+04   -3.69904e+06    7.21935e+05   -2.97711e+06   -2.03810e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09503e+02   -2.06046e+02    2.84033e+01    4.51803e-06


DD  step 5529999  vol min/aver 0.690  load imb.: force  3.1%  pme mesh/force 0.622
           Step           Time
        5530000    11060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65688e+03    2.72010e+04    1.81273e+04    1.70259e+03   -4.18291e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15698e+03    1.56099e+05    6.08148e+05   -3.51778e+04   -4.50777e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48933e+04   -3.69315e+06    7.23838e+05   -2.96931e+06   -2.03718e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10319e+02   -2.06026e+02   -2.62461e+01    4.61636e-06


DD  step 5534999  vol min/aver 0.699  load imb.: force  4.3%  pme mesh/force 0.619
           Step           Time
        5535000    11070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.85007e+03    2.68000e+04    1.82533e+04    1.61252e+03   -4.05426e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18062e+03    1.55620e+05    6.14496e+05   -3.51692e+04   -4.51962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47746e+04   -3.69926e+06    7.22570e+05   -2.97669e+06   -2.03633e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09775e+02   -2.05925e+02    1.10773e+01    4.40743e-06


DD  step 5539999  vol min/aver 0.705  load imb.: force  4.3%  pme mesh/force 0.631
           Step           Time
        5540000    11080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40466e+03    2.63298e+04    1.81136e+04    1.59358e+03   -4.02383e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26996e+03    1.56086e+05    6.12903e+05   -3.51983e+04   -4.51957e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49767e+04   -3.70111e+06    7.23358e+05   -2.97775e+06   -2.03551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10113e+02   -2.06266e+02    2.66838e+01    4.49693e-06


DD  step 5544999  vol min/aver 0.667  load imb.: force  4.5%  pme mesh/force 0.636
           Step           Time
        5545000    11090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.81229e+03    2.60087e+04    1.78266e+04    1.60451e+03   -4.22761e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15641e+03    1.56081e+05    6.16796e+05   -3.51686e+04   -4.52611e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46965e+04   -3.70452e+06    7.22608e+05   -2.98192e+06   -2.03468e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09792e+02   -2.05918e+02    4.27288e+01    4.46526e-06


DD  step 5549999  vol min/aver 0.691  load imb.: force  3.1%  pme mesh/force 0.621
           Step           Time
        5550000    11100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76677e+03    2.68820e+04    1.81816e+04    1.65632e+03   -4.27258e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13449e+03    1.55860e+05    6.12057e+05   -3.51172e+04   -4.51537e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49869e+04   -3.69723e+06    7.23873e+05   -2.97336e+06   -2.03377e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10334e+02   -2.05317e+02   -7.10155e+00    4.51305e-06


DD  step 5554999  vol min/aver 0.700  load imb.: force  3.2%  pme mesh/force 0.662
           Step           Time
        5555000    11110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48444e+03    2.66306e+04    1.82162e+04    1.56735e+03   -4.14009e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19709e+03    1.55805e+05    6.11680e+05   -3.51724e+04   -4.51653e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49785e+04   -3.69928e+06    7.23074e+05   -2.97621e+06   -2.03295e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09992e+02   -2.05962e+02   -3.49498e+01    4.59252e-06


DD  step 5559999  vol min/aver 0.669  load imb.: force  3.8%  pme mesh/force 0.607
           Step           Time
        5560000    11120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58428e+03    2.60701e+04    1.81137e+04    1.69096e+03   -4.13190e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13017e+03    1.56088e+05    6.15738e+05   -3.51259e+04   -4.52380e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47717e+04   -3.70288e+06    7.22796e+05   -2.98008e+06   -2.03205e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09872e+02   -2.05419e+02    5.27336e+00    4.46611e-06


DD  step 5564999  vol min/aver 0.686  load imb.: force  4.0%  pme mesh/force 0.653
           Step           Time
        5565000    11130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46791e+03    2.70844e+04    1.80862e+04    1.70764e+03   -4.10288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15556e+03    1.56075e+05    6.12127e+05   -3.51787e+04   -4.51669e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48801e+04   -3.69839e+06    7.22527e+05   -2.97586e+06   -2.03121e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09757e+02   -2.06037e+02    1.61977e+01    4.61848e-06


DD  step 5569999  vol min/aver 0.692  load imb.: force  5.3%  pme mesh/force 0.645
           Step           Time
        5570000    11140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26924e+03    2.66307e+04    1.81211e+04    1.68138e+03   -4.10868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05286e+03    1.56230e+05    6.13912e+05   -3.52423e+04   -4.52182e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49823e+04   -3.70230e+06    7.21155e+05   -2.98114e+06   -2.03033e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09169e+02   -2.06781e+02    1.96270e+01    4.47836e-06


DD  step 5574999  vol min/aver 0.677  load imb.: force  3.9%  pme mesh/force 0.622
           Step           Time
        5575000    11150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74374e+03    2.61646e+04    1.81283e+04    1.61596e+03   -4.22979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07264e+03    1.55883e+05    6.14450e+05   -3.51745e+04   -4.52200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46865e+04   -3.70265e+06    7.23844e+05   -2.97881e+06   -2.02959e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10322e+02   -2.05987e+02   -4.88972e+00    4.49919e-06


DD  step 5579999  vol min/aver 0.692  load imb.: force  4.6%  pme mesh/force 0.618
           Step           Time
        5580000    11160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54809e+03    2.60882e+04    1.81827e+04    1.63078e+03   -4.21024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07218e+03    1.55612e+05    6.13092e+05   -3.51543e+04   -4.51759e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47801e+04   -3.69995e+06    7.21450e+05   -2.97850e+06   -2.02872e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09295e+02   -2.05751e+02    1.18987e+00    4.35070e-06


DD  step 5584999  vol min/aver 0.707  load imb.: force  4.1%  pme mesh/force 0.649
           Step           Time
        5585000    11170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.80571e+03    2.67642e+04    1.80544e+04    1.55115e+03   -4.14001e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18738e+03    1.55700e+05    6.10074e+05   -3.51603e+04   -4.51556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48353e+04   -3.69989e+06    7.23962e+05   -2.97593e+06   -2.02784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10372e+02   -2.05820e+02   -4.65621e+01    4.64257e-06


DD  step 5589999  vol min/aver 0.658  load imb.: force  4.5%  pme mesh/force 0.671
           Step           Time
        5590000    11180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73586e+03    2.69364e+04    1.81588e+04    1.63021e+03   -4.26787e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17911e+03    1.55718e+05    6.09891e+05   -3.51094e+04   -4.51096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49676e+04   -3.69513e+06    7.25238e+05   -2.96989e+06   -2.02704e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10919e+02   -2.05226e+02   -1.80531e+01    4.61464e-06


DD  step 5594999  vol min/aver 0.688  load imb.: force  3.6%  pme mesh/force 0.612
           Step           Time
        5595000    11190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56850e+03    2.65914e+04    1.81094e+04    1.61965e+03   -4.21974e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06865e+03    1.56192e+05    6.12266e+05   -3.51181e+04   -4.51650e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49603e+04   -3.69846e+06    7.22108e+05   -2.97635e+06   -2.02617e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09578e+02   -2.05328e+02    4.96390e+00    4.58826e-06


DD  step 5599999  vol min/aver 0.684  load imb.: force  4.4%  pme mesh/force 0.617
           Step           Time
        5600000    11200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41988e+03    2.65944e+04    1.81204e+04    1.50604e+03   -4.16320e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09122e+03    1.55412e+05    6.08439e+05   -3.51444e+04   -4.51222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49768e+04   -3.69897e+06    7.22369e+05   -2.97660e+06   -2.02536e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09689e+02   -2.05635e+02   -7.52088e+01    4.58057e-06


DD  step 5604999  vol min/aver 0.698  load imb.: force  3.4%  pme mesh/force 0.616
           Step           Time
        5605000    11210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62886e+03    2.62152e+04    1.81519e+04    1.59591e+03   -4.27547e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17166e+03    1.55798e+05    6.14497e+05   -3.51785e+04   -4.52026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47174e+04   -3.70094e+06    7.20765e+05   -2.98017e+06   -2.02443e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09002e+02   -2.06034e+02    1.62031e+01    4.67156e-06


DD  step 5609999  vol min/aver 0.695  load imb.: force  4.5%  pme mesh/force 0.646
           Step           Time
        5610000    11220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27859e+03    2.65707e+04    1.80720e+04    1.53835e+03   -4.31824e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10260e+03    1.55756e+05    6.12880e+05   -3.51697e+04   -4.51913e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49054e+04   -3.70152e+06    7.24946e+05   -2.97657e+06   -2.02357e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10794e+02   -2.05931e+02    1.28388e+01    4.46879e-06


DD  step 5614999  vol min/aver 0.681  load imb.: force  3.4%  pme mesh/force 0.611
           Step           Time
        5615000    11230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52047e+03    2.66642e+04    1.83715e+04    1.73513e+03   -4.15071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24517e+03    1.55649e+05    6.15119e+05   -3.52209e+04   -4.52246e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49907e+04   -3.70154e+06    7.24217e+05   -2.97732e+06   -2.02270e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10482e+02   -2.06530e+02    6.33206e+01    4.53411e-06


DD  step 5619999  vol min/aver 0.695  load imb.: force  3.7%  pme mesh/force 0.604
           Step           Time
        5620000    11240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53835e+03    2.65045e+04    1.79936e+04    1.69685e+03   -4.12713e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23606e+03    1.56201e+05    6.14955e+05   -3.51824e+04   -4.52310e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50033e+04   -3.70229e+06    7.23019e+05   -2.97927e+06   -2.02186e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09968e+02   -2.06080e+02    4.13028e+01    4.54967e-06


DD  step 5624999  vol min/aver 0.701  load imb.: force  4.1%  pme mesh/force 0.614
           Step           Time
        5625000    11250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78189e+03    2.59732e+04    1.82879e+04    1.62663e+03   -4.23458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15010e+03    1.56273e+05    6.12413e+05   -3.51968e+04   -4.52040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49584e+04   -3.70236e+06    7.23729e+05   -2.97863e+06   -2.02101e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10273e+02   -2.06248e+02    2.59453e+00    4.52282e-06


DD  step 5629999  vol min/aver 0.713  load imb.: force  4.6%  pme mesh/force 0.623
           Step           Time
        5630000    11260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61988e+03    2.67127e+04    1.80042e+04    1.60731e+03   -4.18513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15452e+03    1.55200e+05    6.14523e+05   -3.51641e+04   -4.51795e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49718e+04   -3.69850e+06    7.23658e+05   -2.97485e+06   -2.02018e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10242e+02   -2.05865e+02    5.17953e+01    4.43090e-06


DD  step 5634999  vol min/aver 0.690  load imb.: force  4.4%  pme mesh/force 0.623
           Step           Time
        5635000    11270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65916e+03    2.67315e+04    1.80806e+04    1.64149e+03   -4.36324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10834e+03    1.55703e+05    6.13143e+05   -3.51978e+04   -4.51586e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49400e+04   -3.69741e+06    7.23156e+05   -2.97426e+06   -2.01932e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10027e+02   -2.06259e+02    6.67813e+00    4.49482e-06


DD  step 5639999  vol min/aver 0.708  load imb.: force  3.7%  pme mesh/force 0.631
           Step           Time
        5640000    11280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48592e+03    2.67526e+04    1.81711e+04    1.68711e+03   -4.24874e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08907e+03    1.56123e+05    6.10303e+05   -3.51438e+04   -4.51606e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48264e+04   -3.70002e+06    7.21515e+05   -2.97850e+06   -2.01844e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09323e+02   -2.05628e+02   -4.58298e+01    4.47345e-06


DD  step 5644999  vol min/aver 0.719  load imb.: force  5.0%  pme mesh/force 0.650
           Step           Time
        5645000    11290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74543e+03    2.69325e+04    1.82413e+04    1.64001e+03   -4.18370e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07092e+03    1.55229e+05    6.13712e+05   -3.52060e+04   -4.52204e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48117e+04   -3.70304e+06    7.23964e+05   -2.97908e+06   -2.01760e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10373e+02   -2.06355e+02    7.38614e+00    4.42105e-06


DD  step 5649999  vol min/aver 0.656  load imb.: force  3.8%  pme mesh/force 0.619
           Step           Time
        5650000    11300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62336e+03    2.68583e+04    1.81090e+04    1.61369e+03   -4.20116e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13437e+03    1.56186e+05    6.13163e+05   -3.52241e+04   -4.51974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47723e+04   -3.70070e+06    7.22598e+05   -2.97810e+06   -2.01672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09788e+02   -2.06567e+02    2.71328e+01    4.50199e-06


DD  step 5654999  vol min/aver 0.711  load imb.: force  3.1%  pme mesh/force 0.618
           Step           Time
        5655000    11310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76240e+03    2.57792e+04    1.81012e+04    1.67249e+03   -4.26494e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04957e+03    1.56247e+05    6.16989e+05   -3.52788e+04   -4.52948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47701e+04   -3.70765e+06    7.22158e+05   -2.98549e+06   -2.01594e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09599e+02   -2.07209e+02    5.69124e+01    4.50726e-06


DD  step 5659999  vol min/aver 0.660  load imb.: force  3.2%  pme mesh/force 0.611
           Step           Time
        5660000    11320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60107e+03    2.66554e+04    1.79130e+04    1.53890e+03   -4.22381e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15706e+03    1.55664e+05    6.11643e+05   -3.52080e+04   -4.51642e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50578e+04   -3.69962e+06    7.22988e+05   -2.97663e+06   -2.01503e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09955e+02   -2.06379e+02    2.64075e+00    4.51925e-06


DD  step 5664999  vol min/aver 0.682  load imb.: force  3.7%  pme mesh/force 0.610
           Step           Time
        5665000    11330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63641e+03    2.65567e+04    1.79993e+04    1.62396e+03   -4.21943e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12652e+03    1.56164e+05    6.12053e+05   -3.51626e+04   -4.51710e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49982e+04   -3.69933e+06    7.22610e+05   -2.97672e+06   -2.01418e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09793e+02   -2.05848e+02   -1.04655e+01    4.52617e-06


DD  step 5669999  vol min/aver 0.682  load imb.: force  3.6%  pme mesh/force 0.608
           Step           Time
        5670000    11340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37080e+03    2.65805e+04    1.81291e+04    1.57257e+03   -4.26282e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15346e+03    1.56409e+05    6.12360e+05   -3.51454e+04   -4.51427e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50816e+04   -3.69602e+06    7.20141e+05   -2.97588e+06   -2.01333e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08734e+02   -2.05646e+02    5.21018e+01    4.58172e-06


DD  step 5674999  vol min/aver 0.690  load imb.: force  6.7%  pme mesh/force 0.628
           Step           Time
        5675000    11350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38793e+03    2.63977e+04    1.80595e+04    1.71860e+03   -4.15257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.35659e+03    1.55860e+05    6.16046e+05   -3.52272e+04   -4.52251e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45933e+04   -3.70147e+06    7.23523e+05   -2.97795e+06   -2.01252e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10184e+02   -2.06603e+02    1.45884e+02    4.54488e-06


DD  step 5679999  vol min/aver 0.679  load imb.: force  3.3%  pme mesh/force 0.598
           Step           Time
        5680000    11360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62451e+03    2.63089e+04    1.81536e+04    1.64965e+03   -4.30026e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98465e+03    1.56182e+05    6.09330e+05   -3.51995e+04   -4.51717e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47207e+04   -3.70272e+06    7.22981e+05   -2.97974e+06   -2.01164e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09952e+02   -2.06280e+02   -6.72653e+01    4.53354e-06


DD  step 5684999  vol min/aver 0.709  load imb.: force  4.0%  pme mesh/force 0.633
           Step           Time
        5685000    11370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53616e+03    2.69313e+04    1.83100e+04    1.62119e+03   -4.26600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12331e+03    1.55825e+05    6.11697e+05   -3.51768e+04   -4.51561e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49707e+04   -3.69804e+06    7.23878e+05   -2.97416e+06   -2.01082e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10336e+02   -2.06014e+02   -1.01668e+01    4.63600e-06


DD  step 5689999  vol min/aver 0.684  load imb.: force  4.9%  pme mesh/force 0.629
           Step           Time
        5690000    11380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60529e+03    2.69060e+04    1.80640e+04    1.63852e+03   -4.16698e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12182e+03    1.56037e+05    6.11033e+05   -3.51597e+04   -4.51630e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49402e+04   -3.69928e+06    7.23140e+05   -2.97614e+06   -2.00991e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10020e+02   -2.05814e+02   -1.28599e+01    4.66860e-06


DD  step 5694999  vol min/aver 0.698  load imb.: force  4.1%  pme mesh/force 0.615
           Step           Time
        5695000    11390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.85239e+03    2.64928e+04    1.83318e+04    1.62447e+03   -4.20276e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14797e+03    1.55656e+05    6.12454e+05   -3.51181e+04   -4.51571e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47467e+04   -3.69772e+06    7.24514e+05   -2.97321e+06   -2.00915e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10609e+02   -2.05328e+02   -2.85909e+01    4.57358e-06


DD  step 5699999  vol min/aver 0.690  load imb.: force  4.0%  pme mesh/force 0.630
           Step           Time
        5700000    11400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52639e+03    2.67191e+04    1.80652e+04    1.60964e+03   -4.19908e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21547e+03    1.55560e+05    6.14700e+05   -3.50931e+04   -4.52010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51054e+04   -3.69990e+06    7.21049e+05   -2.97885e+06   -2.00828e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09123e+02   -2.05035e+02    2.05192e+01    4.54167e-06


DD  step 5704999  vol min/aver 0.680  load imb.: force  5.7%  pme mesh/force 0.650
           Step           Time
        5705000    11410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39342e+03    2.63288e+04    1.81239e+04    1.61504e+03   -4.25212e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15720e+03    1.56779e+05    6.14460e+05   -3.51682e+04   -4.52172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48745e+04   -3.70141e+06    7.24101e+05   -2.97731e+06   -2.00741e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10432e+02   -2.05913e+02    1.69564e+01    4.56859e-06


DD  step 5709999  vol min/aver 0.690  load imb.: force  4.5%  pme mesh/force 0.623
           Step           Time
        5710000    11420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61714e+03    2.62681e+04    1.81481e+04    1.72658e+03   -4.21321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18187e+03    1.55673e+05    6.14103e+05   -3.51788e+04   -4.51998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51918e+04   -3.70046e+06    7.23832e+05   -2.97663e+06   -2.00658e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10316e+02   -2.06037e+02    6.99321e+01    4.48042e-06


DD  step 5714999  vol min/aver 0.686  load imb.: force  3.9%  pme mesh/force 0.615
           Step           Time
        5715000    11430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59367e+03    2.63314e+04    1.80983e+04    1.52217e+03   -4.24118e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11381e+03    1.56034e+05    6.15740e+05   -3.52261e+04   -4.52383e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50221e+04   -3.70284e+06    7.25152e+05   -2.97768e+06   -2.00577e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10883e+02   -2.06591e+02    7.92510e+01    4.56609e-06


DD  step 5719999  vol min/aver 0.650  load imb.: force  3.9%  pme mesh/force 0.611
           Step           Time
        5720000    11440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51416e+03    2.60986e+04    1.79655e+04    1.66391e+03   -4.10046e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06588e+03    1.56270e+05    6.14993e+05   -3.52277e+04   -4.52268e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50351e+04   -3.70240e+06    7.23672e+05   -2.97873e+06   -2.00493e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10248e+02   -2.06609e+02    6.18395e+01    4.52537e-06


DD  step 5724999  vol min/aver 0.675  load imb.: force  3.9%  pme mesh/force 0.616
           Step           Time
        5725000    11450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70745e+03    2.59524e+04    1.82879e+04    1.58129e+03   -4.35259e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22776e+03    1.56356e+05    6.11969e+05   -3.51499e+04   -4.51992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49290e+04   -3.70241e+06    7.21961e+05   -2.98045e+06   -2.00404e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09514e+02   -2.05699e+02   -3.71001e+01    4.54972e-06


DD  step 5729999  vol min/aver 0.705  load imb.: force  3.8%  pme mesh/force 0.645
           Step           Time
        5730000    11460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42969e+03    2.65047e+04    1.81222e+04    1.55817e+03   -4.23898e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02550e+03    1.56494e+05    6.14032e+05   -3.52160e+04   -4.52189e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48002e+04   -3.70238e+06    7.23812e+05   -2.97857e+06   -2.00319e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10308e+02   -2.06472e+02   -1.33356e+00    4.65275e-06

Writing checkpoint, step 5732250 at Tue Jan 31 14:40:39 2023



DD  step 5734999  vol min/aver 0.693  load imb.: force  4.2%  pme mesh/force 0.618
           Step           Time
        5735000    11470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.84576e+03    2.66919e+04    1.83067e+04    1.64472e+03   -4.12842e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19934e+03    1.56990e+05    6.06898e+05   -3.51459e+04   -4.50893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50663e+04   -3.69456e+06    7.24109e+05   -2.97045e+06   -2.00231e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10435e+02   -2.05653e+02   -8.19509e+01    4.51766e-06


DD  step 5739999  vol min/aver 0.674  load imb.: force  4.4%  pme mesh/force 0.611
           Step           Time
        5740000    11480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74095e+03    2.68386e+04    1.80486e+04    1.69067e+03   -4.17178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01978e+03    1.55874e+05    6.12336e+05   -3.51143e+04   -4.51737e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51224e+04   -3.69899e+06    7.24642e+05   -2.97435e+06   -2.00155e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10664e+02   -2.05283e+02   -2.65690e+01    4.61348e-06


DD  step 5744999  vol min/aver 0.688  load imb.: force  3.6%  pme mesh/force 0.619
           Step           Time
        5745000    11490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64009e+03    2.70276e+04    1.82303e+04    1.58894e+03   -4.09366e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23137e+03    1.56290e+05    6.11771e+05   -3.51677e+04   -4.51546e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51006e+04   -3.69685e+06    7.25220e+05   -2.97163e+06   -2.00064e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10911e+02   -2.05908e+02    2.29161e+00    4.53231e-06


DD  step 5749999  vol min/aver 0.686  load imb.: force  3.9%  pme mesh/force 0.615
           Step           Time
        5750000    11500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41945e+03    2.64382e+04    1.80468e+04    1.65801e+03   -4.31298e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20968e+03    1.56324e+05    6.15490e+05   -3.51604e+04   -4.52255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46399e+04   -3.70180e+06    7.23673e+05   -2.97812e+06   -1.99979e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10249e+02   -2.05822e+02    4.31427e+01    4.56273e-06


DD  step 5754999  vol min/aver 0.709  load imb.: force  4.6%  pme mesh/force 0.617
           Step           Time
        5755000    11510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63407e+03    2.71569e+04    1.82562e+04    1.65270e+03   -4.14482e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12093e+03    1.55797e+05    6.15472e+05   -3.51634e+04   -4.51933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48964e+04   -3.69766e+06    7.23518e+05   -2.97414e+06   -1.99891e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10182e+02   -2.05857e+02    6.15219e+01    4.45155e-06


DD  step 5759999  vol min/aver 0.675  load imb.: force  3.6%  pme mesh/force 0.620
           Step           Time
        5760000    11520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64883e+03    2.63058e+04    1.82053e+04    1.72284e+03   -4.26906e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14454e+03    1.56147e+05    6.11794e+05   -3.51337e+04   -4.51641e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49938e+04   -3.69886e+06    7.22488e+05   -2.97637e+06   -1.99807e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09740e+02   -2.05511e+02   -1.85986e+01    4.56544e-06


DD  step 5764999  vol min/aver 0.697  load imb.: force  3.1%  pme mesh/force 0.610
           Step           Time
        5765000    11530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66752e+03    2.63172e+04    1.80320e+04    1.64613e+03   -4.20036e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93795e+03    1.55983e+05    6.13964e+05   -3.52159e+04   -4.51873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49891e+04   -3.69961e+06    7.22921e+05   -2.97669e+06   -1.99723e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09926e+02   -2.06472e+02    4.64597e+01    4.40995e-06


DD  step 5769999  vol min/aver 0.694  load imb.: force  4.8%  pme mesh/force 0.715
           Step           Time
        5770000    11540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70340e+03    2.63746e+04    1.82134e+04    1.64955e+03   -4.28071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12600e+03    1.56094e+05    6.11661e+05   -3.51956e+04   -4.51442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49249e+04   -3.69715e+06    7.26294e+05   -2.97085e+06   -1.99639e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11372e+02   -2.06234e+02    1.52903e+01    4.53497e-06


DD  step 5774999  vol min/aver 0.676  load imb.: force  3.8%  pme mesh/force 0.626
           Step           Time
        5775000    11550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35288e+03    2.64168e+04    1.81302e+04    1.63599e+03   -4.17980e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17311e+03    1.56439e+05    6.12438e+05   -3.52105e+04   -4.51937e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47891e+04   -3.70138e+06    7.21876e+05   -2.97951e+06   -1.99552e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09478e+02   -2.06409e+02    1.54584e+00    4.54383e-06


DD  step 5779999  vol min/aver 0.666  load imb.: force  6.5%  pme mesh/force 0.655
           Step           Time
        5780000    11560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42289e+03    2.65708e+04    1.81132e+04    1.57852e+03   -4.19911e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24705e+03    1.56027e+05    6.15147e+05   -3.51767e+04   -4.52128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47192e+04   -3.70083e+06    7.27056e+05   -2.97377e+06   -1.99474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11699e+02   -2.06012e+02    8.43170e+01    4.41982e-06


DD  step 5784999  vol min/aver 0.664  load imb.: force  3.3%  pme mesh/force 0.641
           Step           Time
        5785000    11570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58492e+03    2.63007e+04    1.83196e+04    1.60227e+03   -4.29906e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21500e+03    1.56479e+05    6.08502e+05   -3.51435e+04   -4.51163e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49927e+04   -3.69708e+06    7.23795e+05   -2.97328e+06   -1.99383e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10301e+02   -2.05625e+02   -3.99248e+01    4.57988e-06


DD  step 5789999  vol min/aver 0.684  load imb.: force  2.6%  pme mesh/force 0.619
           Step           Time
        5790000    11580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61617e+03    2.67064e+04    1.82472e+04    1.66756e+03   -4.22487e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20233e+03    1.56309e+05    6.12620e+05   -3.51787e+04   -4.51878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50481e+04   -3.69976e+06    7.22440e+05   -2.97732e+06   -1.99291e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09720e+02   -2.06036e+02   -1.43853e+01    4.53899e-06


DD  step 5794999  vol min/aver 0.699  load imb.: force  4.3%  pme mesh/force 0.618
           Step           Time
        5795000    11590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44034e+03    2.68666e+04    1.79407e+04    1.58008e+03   -4.17843e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11867e+03    1.55512e+05    6.11685e+05   -3.51855e+04   -4.51899e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47315e+04   -3.70247e+06    7.21688e+05   -2.98079e+06   -1.99215e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09397e+02   -2.06116e+02   -4.69411e+01    4.66429e-06


DD  step 5799999  vol min/aver 0.692  load imb.: force  4.5%  pme mesh/force 0.618
           Step           Time
        5800000    11600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65518e+03    2.64566e+04    1.80349e+04    1.60305e+03   -4.18559e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18814e+03    1.55753e+05    6.13324e+05   -3.52229e+04   -4.52237e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50526e+04   -3.70371e+06    7.24135e+05   -2.97958e+06   -1.99126e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10447e+02   -2.06554e+02    2.77824e+01    4.47939e-06


DD  step 5804999  vol min/aver 0.669  load imb.: force  4.6%  pme mesh/force 0.634
           Step           Time
        5805000    11610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71267e+03    2.70447e+04    1.80099e+04    1.62005e+03   -4.09128e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08375e+03    1.56154e+05    6.10748e+05   -3.51616e+04   -4.51521e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50931e+04   -3.69800e+06    7.24040e+05   -2.97396e+06   -1.99040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10406e+02   -2.05836e+02   -3.18840e+01    4.41630e-06


DD  step 5809999  vol min/aver 0.677  load imb.: force  3.2%  pme mesh/force 0.609
           Step           Time
        5810000    11620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72086e+03    2.65841e+04    1.82728e+04    1.63829e+03   -4.09319e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18308e+03    1.56391e+05    6.17062e+05   -3.51945e+04   -4.52560e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49839e+04   -3.70205e+06    7.22710e+05   -2.97934e+06   -1.98951e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09836e+02   -2.06221e+02    6.94008e+01    4.51407e-06


DD  step 5814999  vol min/aver 0.691  load imb.: force  4.4%  pme mesh/force 0.625
           Step           Time
        5815000    11630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56017e+03    2.67103e+04    1.81472e+04    1.63995e+03   -4.10988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06391e+03    1.56107e+05    6.16158e+05   -3.52243e+04   -4.52065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47809e+04   -3.69882e+06    7.22413e+05   -2.97641e+06   -1.98869e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09708e+02   -2.06570e+02    1.19811e+02    4.48069e-06


DD  step 5819999  vol min/aver 0.682  load imb.: force  4.1%  pme mesh/force 0.609
           Step           Time
        5820000    11640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61578e+03    2.66260e+04    1.79560e+04    1.51543e+03   -4.14893e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06556e+03    1.56645e+05    6.14713e+05   -3.51953e+04   -4.52402e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48246e+04   -3.70341e+06    7.22071e+05   -2.98134e+06   -1.98785e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09561e+02   -2.06231e+02    4.36909e+00    4.50896e-06


DD  step 5824999  vol min/aver 0.666  load imb.: force  5.4%  pme mesh/force 0.659
           Step           Time
        5825000    11650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36781e+03    2.67348e+04    1.81692e+04    1.65492e+03   -4.14109e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18843e+03    1.56808e+05    6.14560e+05   -3.51944e+04   -4.52426e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49747e+04   -3.70313e+06    7.23732e+05   -2.97940e+06   -1.98699e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10273e+02   -2.06220e+02    4.37055e+01    4.42544e-06


DD  step 5829999  vol min/aver 0.670  load imb.: force  4.3%  pme mesh/force 0.639
           Step           Time
        5830000    11660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63635e+03    2.63963e+04    1.82397e+04    1.72681e+03   -4.07504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23482e+03    1.56781e+05    6.08641e+05   -3.50948e+04   -4.51117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49342e+04   -3.69575e+06    7.24694e+05   -2.97105e+06   -1.98615e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10686e+02   -2.05056e+02   -7.91832e+01    4.46949e-06


DD  step 5834999  vol min/aver 0.670  load imb.: force  4.6%  pme mesh/force 0.631
           Step           Time
        5835000    11670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30648e+03    2.68866e+04    1.79816e+04    1.69286e+03   -4.10585e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14539e+03    1.56860e+05    6.11520e+05   -3.52119e+04   -4.51849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49665e+04   -3.70045e+06    7.22896e+05   -2.97756e+06   -1.98533e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09915e+02   -2.06425e+02    7.51254e+00    4.58600e-06


DD  step 5839999  vol min/aver 0.659  load imb.: force  3.5%  pme mesh/force 0.636
           Step           Time
        5840000    11680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75806e+03    2.63314e+04    1.80484e+04    1.65805e+03   -4.07564e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14490e+03    1.57501e+05    6.09905e+05   -3.51707e+04   -4.51379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48787e+04   -3.69681e+06    7.25143e+05   -2.97167e+06   -1.98448e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10879e+02   -2.05942e+02   -1.27574e+01    4.65518e-06


DD  step 5844999  vol min/aver 0.660  load imb.: force  3.3%  pme mesh/force 0.610
           Step           Time
        5845000    11690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65200e+03    2.61211e+04    1.81984e+04    1.68623e+03   -4.17933e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02651e+03    1.56542e+05    6.14869e+05   -3.51753e+04   -4.52200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49209e+04   -3.70134e+06    7.22804e+05   -2.97854e+06   -1.98358e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09876e+02   -2.05996e+02    7.54256e+00    4.50150e-06


DD  step 5849999  vol min/aver 0.703  load imb.: force  3.4%  pme mesh/force 0.607
           Step           Time
        5850000    11700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70292e+03    2.66756e+04    1.80895e+04    1.57757e+03   -4.17611e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97153e+03    1.56477e+05    6.11923e+05   -3.51752e+04   -4.51719e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50854e+04   -3.69904e+06    7.24553e+05   -2.97449e+06   -1.98279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10626e+02   -2.05996e+02   -4.15038e+00    4.58723e-06


DD  step 5854999  vol min/aver 0.689  load imb.: force  4.7%  pme mesh/force 0.641
           Step           Time
        5855000    11710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32366e+03    2.66148e+04    1.80546e+04    1.65045e+03   -4.12446e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06815e+03    1.56986e+05    6.11717e+05   -3.51805e+04   -4.52046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46835e+04   -3.70266e+06    7.21976e+05   -2.98069e+06   -1.98189e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09521e+02   -2.06057e+02   -3.30887e+01    4.54476e-06


DD  step 5859999  vol min/aver 0.694  load imb.: force  2.9%  pme mesh/force 0.604
           Step           Time
        5860000    11720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.90571e+03    2.68803e+04    1.83905e+04    1.57012e+03   -4.22951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02156e+03    1.56219e+05    6.14001e+05   -3.51402e+04   -4.51667e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47739e+04   -3.69628e+06    7.25271e+05   -2.97101e+06   -1.98107e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10934e+02   -2.05585e+02   -7.22874e+00    4.51637e-06


DD  step 5864999  vol min/aver 0.669  load imb.: force  4.3%  pme mesh/force 0.631
           Step           Time
        5865000    11730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70182e+03    2.63172e+04    1.80297e+04    1.67314e+03   -4.29793e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13690e+03    1.56062e+05    6.13023e+05   -3.52428e+04   -4.52207e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48000e+04   -3.70387e+06    7.22421e+05   -2.98145e+06   -1.98020e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09712e+02   -2.06787e+02    2.49565e+01    4.61844e-06


DD  step 5869999  vol min/aver 0.686  load imb.: force  3.1%  pme mesh/force 0.606
           Step           Time
        5870000    11740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48400e+03    2.67250e+04    1.82130e+04    1.59827e+03   -4.19307e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15475e+03    1.55840e+05    6.06912e+05   -3.51784e+04   -4.51029e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49319e+04   -3.69780e+06    7.21990e+05   -2.97581e+06   -1.97936e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09527e+02   -2.06033e+02   -8.27407e+01    4.48097e-06


DD  step 5874999  vol min/aver 0.678  load imb.: force  5.8%  pme mesh/force 0.653
           Step           Time
        5875000    11750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60137e+03    2.64951e+04    1.81047e+04    1.67382e+03   -4.21714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07489e+03    1.56678e+05    6.14317e+05   -3.51674e+04   -4.52183e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46810e+04   -3.70159e+06    7.22962e+05   -2.97863e+06   -1.97854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09944e+02   -2.05904e+02    9.94684e+00    4.39118e-06


DD  step 5879999  vol min/aver 0.668  load imb.: force  3.6%  pme mesh/force 0.617
           Step           Time
        5880000    11760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.00914e+04    2.66451e+04    1.79287e+04    1.56463e+03   -4.20208e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22293e+03    1.55670e+05    6.14428e+05   -3.51660e+04   -4.51919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47975e+04   -3.69921e+06    7.22996e+05   -2.97621e+06   -1.97761e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09958e+02   -2.05887e+02    3.58565e+01    4.55956e-06


DD  step 5884999  vol min/aver 0.695  load imb.: force  4.3%  pme mesh/force 0.622
           Step           Time
        5885000    11770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51636e+03    2.62748e+04    1.81495e+04    1.61827e+03   -4.16478e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16600e+03    1.56638e+05    6.10242e+05   -3.51617e+04   -4.51483e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47258e+04   -3.69882e+06    7.23516e+05   -2.97531e+06   -1.97686e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10181e+02   -2.05837e+02   -2.68695e+01    4.49997e-06


DD  step 5889999  vol min/aver 0.671  load imb.: force  4.0%  pme mesh/force 0.619
           Step           Time
        5890000    11780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47260e+03    2.69118e+04    1.81293e+04    1.64551e+03   -4.27110e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10596e+03    1.56397e+05    6.13263e+05   -3.51221e+04   -4.52090e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49023e+04   -3.70147e+06    7.23552e+05   -2.97792e+06   -1.97598e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10197e+02   -2.05375e+02   -2.12248e+01    4.45707e-06


DD  step 5894999  vol min/aver 0.658  load imb.: force  4.2%  pme mesh/force 0.618
           Step           Time
        5895000    11790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41255e+03    2.68915e+04    1.79441e+04    1.66733e+03   -4.16337e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19974e+03    1.56262e+05    6.10842e+05   -3.51402e+04   -4.51408e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49372e+04   -3.69723e+06    7.24998e+05   -2.97223e+06   -1.97512e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10817e+02   -2.05586e+02   -1.61267e+00    4.50300e-06


DD  step 5899999  vol min/aver 0.679  load imb.: force  4.4%  pme mesh/force 0.633
           Step           Time
        5900000    11800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66587e+03    2.67863e+04    1.81783e+04    1.60653e+03   -4.25044e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00467e+03    1.56042e+05    6.14723e+05   -3.52188e+04   -4.52414e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47262e+04   -3.70388e+06    7.23518e+05   -2.98036e+06   -1.97424e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10182e+02   -2.06505e+02    1.57580e+01    4.60210e-06


DD  step 5904999  vol min/aver 0.679  load imb.: force  4.9%  pme mesh/force 0.628
           Step           Time
        5905000    11810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33789e+03    2.64049e+04    1.81501e+04    1.66862e+03   -4.22112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18664e+03    1.56549e+05    6.12869e+05   -3.52087e+04   -4.52287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48492e+04   -3.70429e+06    7.22281e+05   -2.98201e+06   -1.97339e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09652e+02   -2.06387e+02    2.21087e+01    4.45999e-06


DD  step 5909999  vol min/aver 0.668  load imb.: force  4.8%  pme mesh/force 0.630
           Step           Time
        5910000    11820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68694e+03    2.68830e+04    1.82512e+04    1.64060e+03   -4.40703e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15512e+03    1.56495e+05    6.11937e+05   -3.51316e+04   -4.51807e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50347e+04   -3.69952e+06    7.26021e+05   -2.97350e+06   -1.97255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11255e+02   -2.05485e+02   -3.88954e+01    4.62825e-06


DD  step 5914999  vol min/aver 0.665  load imb.: force  4.3%  pme mesh/force 0.632
           Step           Time
        5915000    11830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51784e+03    2.66431e+04    1.81583e+04    1.62536e+03   -4.14480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18930e+03    1.56258e+05    6.15615e+05   -3.51555e+04   -4.52186e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49870e+04   -3.70017e+06    7.19307e+05   -2.98086e+06   -1.97162e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08377e+02   -2.05765e+02    7.13825e+01    4.49459e-06


DD  step 5919999  vol min/aver 0.668  load imb.: force  6.7%  pme mesh/force 0.634
           Step           Time
        5920000    11840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77916e+03    2.66930e+04    1.81606e+04    1.59610e+03   -4.23091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10448e+03    1.56170e+05    6.12432e+05   -3.51562e+04   -4.51700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49958e+04   -3.69845e+06    7.25906e+05   -2.97254e+06   -1.97085e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11206e+02   -2.05772e+02    1.07112e+01    4.51896e-06


DD  step 5924999  vol min/aver 0.670  load imb.: force  4.1%  pme mesh/force 0.619
           Step           Time
        5925000    11850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54796e+03    2.69577e+04    1.81319e+04    1.57899e+03   -4.21107e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16037e+03    1.56033e+05    6.10042e+05   -3.51566e+04   -4.51464e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49289e+04   -3.69863e+06    7.25414e+05   -2.97321e+06   -1.97000e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10995e+02   -2.05777e+02   -4.67606e+01    4.45688e-06


DD  step 5929999  vol min/aver 0.683  load imb.: force  3.3%  pme mesh/force 0.620
           Step           Time
        5930000    11860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48641e+03    2.63579e+04    1.82018e+04    1.61276e+03   -4.10345e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14676e+03    1.56427e+05    6.13514e+05   -3.51447e+04   -4.51854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50637e+04   -3.69898e+06    7.21382e+05   -2.97760e+06   -1.96914e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09266e+02   -2.05639e+02    1.99454e+01    4.50092e-06


DD  step 5934999  vol min/aver 0.686  load imb.: force  3.7%  pme mesh/force 0.620
           Step           Time
        5935000    11870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55744e+03    2.67914e+04    1.78676e+04    1.60733e+03   -4.16382e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22074e+03    1.56223e+05    6.09844e+05   -3.51704e+04   -4.51291e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48894e+04   -3.69724e+06    7.24981e+05   -2.97226e+06   -1.96826e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10809e+02   -2.05940e+02   -1.59544e+01    4.54749e-06


DD  step 5939999  vol min/aver 0.687  load imb.: force  4.1%  pme mesh/force 0.622
           Step           Time
        5940000    11880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58617e+03    2.66139e+04    1.80885e+04    1.66190e+03   -4.35343e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26338e+03    1.56064e+05    6.11711e+05   -3.50972e+04   -4.51643e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47529e+04   -3.69914e+06    7.22878e+05   -2.97626e+06   -1.96741e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09908e+02   -2.05084e+02   -2.66337e+01    4.72459e-06


DD  step 5944999  vol min/aver 0.706  load imb.: force  3.5%  pme mesh/force 0.619
           Step           Time
        5945000    11890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34936e+03    2.69877e+04    1.81756e+04    1.70956e+03   -4.19600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16648e+03    1.55453e+05    6.08698e+05   -3.51422e+04   -4.50991e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48153e+04   -3.69589e+06    7.22499e+05   -2.97339e+06   -1.96654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09745e+02   -2.05609e+02   -1.97007e+01    4.53771e-06


DD  step 5949999  vol min/aver 0.681  load imb.: force  6.3%  pme mesh/force 0.664
           Step           Time
        5950000    11900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65137e+03    2.64915e+04    1.81553e+04    1.65653e+03   -4.15711e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00966e+03    1.55684e+05    6.15616e+05   -3.51927e+04   -4.52156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48627e+04   -3.70079e+06    7.22696e+05   -2.97809e+06   -1.96568e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09830e+02   -2.06200e+02    3.63063e+01    4.52553e-06


DD  step 5954999  vol min/aver 0.692  load imb.: force  4.3%  pme mesh/force 0.620
           Step           Time
        5955000    11910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61197e+03    2.64349e+04    1.79867e+04    1.58523e+03   -4.12544e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15622e+03    1.55566e+05    6.13235e+05   -3.51952e+04   -4.51934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49407e+04   -3.70115e+06    7.23211e+05   -2.97794e+06   -1.96481e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10050e+02   -2.06230e+02    1.35043e+01    4.54729e-06


DD  step 5959999  vol min/aver 0.671  load imb.: force  5.1%  pme mesh/force 0.637
           Step           Time
        5960000    11920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60056e+03    2.61568e+04    1.83769e+04    1.65671e+03   -4.26966e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20315e+03    1.55525e+05    6.15276e+05   -3.51366e+04   -4.52274e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47961e+04   -3.70256e+06    7.23415e+05   -2.97914e+06   -1.96398e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10138e+02   -2.05544e+02    1.12870e+01    4.52983e-06


DD  step 5964999  vol min/aver 0.675  load imb.: force  3.0%  pme mesh/force 0.611
           Step           Time
        5965000    11930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38522e+03    2.63889e+04    1.83509e+04    1.56068e+03   -4.33339e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08956e+03    1.55786e+05    6.11554e+05   -3.52081e+04   -4.51936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46763e+04   -3.70311e+06    7.20150e+05   -2.98296e+06   -1.96315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08738e+02   -2.06381e+02   -2.25582e+01    4.52482e-06


DD  step 5969999  vol min/aver 0.669  load imb.: force  7.2%  pme mesh/force 0.678
           Step           Time
        5970000    11940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74716e+03    2.64022e+04    1.83296e+04    1.64895e+03   -4.25734e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11896e+03    1.56139e+05    6.09675e+05   -3.51751e+04   -4.51214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51043e+04   -3.69640e+06    7.22785e+05   -2.97362e+06   -1.96232e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09868e+02   -2.05994e+02   -5.66044e+01    4.49935e-06

Writing checkpoint, step 5971450 at Tue Jan 31 14:55:39 2023



DD  step 5974999  vol min/aver 0.673  load imb.: force  4.0%  pme mesh/force 0.623
           Step           Time
        5975000    11950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58056e+03    2.60517e+04    1.81066e+04    1.54666e+03   -4.25585e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16597e+03    1.56318e+05    6.15817e+05   -3.52038e+04   -4.52265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50508e+04   -3.70147e+06    7.22425e+05   -2.97904e+06   -1.96144e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09713e+02   -2.06331e+02    7.17955e+01    4.49785e-06


DD  step 5979999  vol min/aver 0.675  load imb.: force  4.5%  pme mesh/force 0.611
           Step           Time
        5980000    11960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76142e+03    2.68633e+04    1.80744e+04    1.60355e+03   -4.32831e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15354e+03    1.55697e+05    6.09309e+05   -3.51786e+04   -4.51286e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51490e+04   -3.69775e+06    7.22562e+05   -2.97519e+06   -1.96054e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09772e+02   -2.06034e+02   -3.50931e+01    4.64645e-06


DD  step 5984999  vol min/aver 0.677  load imb.: force  4.3%  pme mesh/force 0.626
           Step           Time
        5985000    11970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.95683e+03    2.66470e+04    1.80193e+04    1.60839e+03   -4.20101e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89990e+03    1.55520e+05    6.14135e+05   -3.51940e+04   -4.51936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49101e+04   -3.70006e+06    7.24383e+05   -2.97568e+06   -1.95975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10553e+02   -2.06216e+02    3.71974e+00    4.46938e-06


DD  step 5989999  vol min/aver 0.699  load imb.: force  4.5%  pme mesh/force 0.634
           Step           Time
        5990000    11980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64176e+03    2.65501e+04    1.81735e+04    1.61367e+03   -4.35851e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11875e+03    1.56286e+05    6.10285e+05   -3.51773e+04   -4.51997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47787e+04   -3.70406e+06    7.25131e+05   -2.97892e+06   -1.95893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10873e+02   -2.06020e+02   -8.54391e+01    4.35200e-06


DD  step 5994999  vol min/aver 0.693  load imb.: force  3.5%  pme mesh/force 0.626
           Step           Time
        5995000    11990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61990e+03    2.67281e+04    1.82242e+04    1.62120e+03   -4.33311e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20769e+03    1.55860e+05    6.13816e+05   -3.51868e+04   -4.51904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49150e+04   -3.69957e+06    7.22280e+05   -2.97729e+06   -1.95800e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09651e+02   -2.06130e+02    1.74474e+00    4.47463e-06


DD  step 5999999  vol min/aver 0.658  load imb.: force  4.3%  pme mesh/force 0.624
           Step           Time
        6000000    12000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71442e+03    2.67909e+04    1.81199e+04    1.67655e+03   -4.34103e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10277e+03    1.55927e+05    6.09721e+05   -3.51700e+04   -4.51183e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48264e+04   -3.69646e+06    7.21271e+05   -2.97519e+06   -1.95710e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09219e+02   -2.05934e+02   -1.19077e+01    4.58266e-06


DD  step 6004999  vol min/aver 0.688  load imb.: force  4.4%  pme mesh/force 0.616
           Step           Time
        6005000    12010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67668e+03    2.70607e+04    1.80984e+04    1.55499e+03   -4.18290e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21497e+03    1.55397e+05    6.11983e+05   -3.51672e+04   -4.51745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48377e+04   -3.69998e+06    7.21190e+05   -2.97879e+06   -1.95623e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09184e+02   -2.05902e+02    3.76653e+01    4.46373e-06


DD  step 6009999  vol min/aver 0.649  load imb.: force  3.8%  pme mesh/force 0.612
           Step           Time
        6010000    12020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45610e+03    2.66619e+04    1.82642e+04    1.65092e+03   -4.31188e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05862e+03    1.56596e+05    6.10962e+05   -3.51215e+04   -4.51435e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51906e+04   -3.69695e+06    7.22810e+05   -2.97414e+06   -1.95547e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09878e+02   -2.05367e+02   -6.65352e+01    4.48720e-06


DD  step 6014999  vol min/aver 0.668  load imb.: force  7.4%  pme mesh/force 0.655
           Step           Time
        6015000    12030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56746e+03    2.63523e+04    1.82470e+04    1.63215e+03   -4.18398e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19521e+03    1.55791e+05    6.14610e+05   -3.52049e+04   -4.52415e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47801e+04   -3.70436e+06    7.21461e+05   -2.98290e+06   -1.95463e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09300e+02   -2.06343e+02    3.05914e+01    4.45234e-06


DD  step 6019999  vol min/aver 0.659  load imb.: force  3.9%  pme mesh/force 0.618
           Step           Time
        6020000    12040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67075e+03    2.64895e+04    1.84436e+04    1.63046e+03   -4.30185e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15111e+03    1.55976e+05    6.13362e+05   -3.51336e+04   -4.52130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46745e+04   -3.70234e+06    7.22059e+05   -2.98028e+06   -1.95378e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09556e+02   -2.05509e+02   -5.41239e+01    4.60355e-06


DD  step 6024999  vol min/aver 0.686  load imb.: force  4.7%  pme mesh/force 0.641
           Step           Time
        6025000    12050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57713e+03    2.67023e+04    1.81633e+04    1.68956e+03   -4.28434e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13298e+03    1.55752e+05    6.13553e+05   -3.51441e+04   -4.51647e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49246e+04   -3.69741e+06    7.23744e+05   -2.97366e+06   -1.95290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10279e+02   -2.05632e+02    3.37188e+01    4.46075e-06


DD  step 6029999  vol min/aver 0.678  load imb.: force  4.1%  pme mesh/force 0.618
           Step           Time
        6030000    12060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64776e+03    2.66527e+04    1.82103e+04    1.72678e+03   -4.27609e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22949e+03    1.57060e+05    6.12943e+05   -3.51478e+04   -4.51907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50155e+04   -3.69901e+06    7.22736e+05   -2.97627e+06   -1.95199e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09847e+02   -2.05675e+02   -1.15241e+01    4.43251e-06


DD  step 6034999  vol min/aver 0.697  load imb.: force  5.8%  pme mesh/force 0.643
           Step           Time
        6035000    12070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45578e+03    2.69003e+04    1.81785e+04    1.58236e+03   -4.28279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02928e+03    1.55916e+05    6.11596e+05   -3.51894e+04   -4.51802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49970e+04   -3.70084e+06    7.22929e+05   -2.97791e+06   -1.95115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09929e+02   -2.06161e+02   -1.08149e+01    4.44364e-06


DD  step 6039999  vol min/aver 0.679  load imb.: force  5.3%  pme mesh/force 0.645
           Step           Time
        6040000    12080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60580e+03    2.63994e+04    1.83420e+04    1.61326e+03   -4.39024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25509e+03    1.56400e+05    6.13036e+05   -3.51942e+04   -4.51915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51369e+04   -3.69994e+06    7.23699e+05   -2.97624e+06   -1.95030e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10259e+02   -2.06218e+02    6.98214e+01    4.57014e-06


DD  step 6044999  vol min/aver 0.662  load imb.: force  4.5%  pme mesh/force 0.622
           Step           Time
        6045000    12090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60781e+03    2.66207e+04    1.84301e+04    1.71573e+03   -4.27751e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21087e+03    1.55661e+05    6.16376e+05   -3.52044e+04   -4.52267e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51035e+04   -3.70043e+06    7.25846e+05   -2.97458e+06   -1.94948e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11180e+02   -2.06337e+02    6.82944e+01    4.51004e-06


DD  step 6049999  vol min/aver 0.679  load imb.: force  3.7%  pme mesh/force 0.628
           Step           Time
        6050000    12100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49859e+03    2.63364e+04    1.81989e+04    1.65064e+03   -4.17863e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10975e+03    1.56619e+05    6.15403e+05   -3.51678e+04   -4.52280e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46991e+04   -3.70164e+06    7.23832e+05   -2.97780e+06   -1.94865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10317e+02   -2.05909e+02    2.77919e+01    4.53085e-06


DD  step 6054999  vol min/aver 0.685  load imb.: force  3.5%  pme mesh/force 0.614
           Step           Time
        6055000    12110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32964e+03    2.62791e+04    1.82031e+04    1.58111e+03   -4.18015e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23918e+03    1.56500e+05    6.11467e+05   -3.51430e+04   -4.51761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47167e+04   -3.70061e+06    7.25252e+05   -2.97536e+06   -1.94785e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10926e+02   -2.05619e+02   -1.32324e+01    4.52691e-06


DD  step 6059999  vol min/aver 0.670  load imb.: force  3.9%  pme mesh/force 0.622
           Step           Time
        6060000    12120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78611e+03    2.62508e+04    1.80326e+04    1.57065e+03   -4.25387e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09962e+03    1.55755e+05    6.12332e+05   -3.51426e+04   -4.51694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47715e+04   -3.69974e+06    7.24889e+05   -2.97485e+06   -1.94700e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10770e+02   -2.05615e+02   -2.42573e+01    4.41750e-06


DD  step 6064999  vol min/aver 0.704  load imb.: force  6.2%  pme mesh/force 0.658
           Step           Time
        6065000    12130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.86067e+03    2.60504e+04    1.81930e+04    1.66755e+03   -4.32116e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09493e+03    1.56646e+05    6.11610e+05   -3.51030e+04   -4.51580e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52474e+04   -3.69786e+06    7.22537e+05   -2.97532e+06   -1.94606e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09761e+02   -2.05151e+02   -1.90576e+01    4.46885e-06


DD  step 6069999  vol min/aver 0.678  load imb.: force  5.4%  pme mesh/force 0.646
           Step           Time
        6070000    12140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27121e+03    2.64528e+04    1.81253e+04    1.64365e+03   -4.26067e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28679e+03    1.55958e+05    6.11292e+05   -3.51958e+04   -4.51932e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48109e+04   -3.70294e+06    7.23944e+05   -2.97899e+06   -1.94529e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10364e+02   -2.06236e+02   -2.08000e+01    4.63913e-06


DD  step 6074999  vol min/aver 0.682  load imb.: force  3.3%  pme mesh/force 0.620
           Step           Time
        6075000    12150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33340e+03    2.65510e+04    1.81634e+04    1.64642e+03   -4.26510e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22098e+03    1.56679e+05    6.13413e+05   -3.51470e+04   -4.51863e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50483e+04   -3.69898e+06    7.24548e+05   -2.97444e+06   -1.94439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10623e+02   -2.05665e+02    2.90231e+01    4.63102e-06


DD  step 6079999  vol min/aver 0.699  load imb.: force  3.4%  pme mesh/force 0.601
           Step           Time
        6080000    12160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59446e+03    2.71532e+04    1.82350e+04    1.65779e+03   -4.28241e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19256e+03    1.55138e+05    6.10235e+05   -3.52141e+04   -4.51411e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47821e+04   -3.69862e+06    7.24356e+05   -2.97426e+06   -1.94352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10541e+02   -2.06451e+02    7.32849e-01    4.60403e-06


DD  step 6084999  vol min/aver 0.679  load imb.: force  5.9%  pme mesh/force 0.644
           Step           Time
        6085000    12170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33487e+03    2.68267e+04    1.82568e+04    1.56591e+03   -4.16093e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20713e+03    1.55926e+05    6.12612e+05   -3.52061e+04   -4.51854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49654e+04   -3.70021e+06    7.21991e+05   -2.97822e+06   -1.94264e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09527e+02   -2.06356e+02    3.23433e+01    4.59170e-06


DD  step 6089999  vol min/aver 0.665  load imb.: force  3.4%  pme mesh/force 0.607
           Step           Time
        6090000    12180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68404e+03    2.62575e+04    1.81786e+04    1.58285e+03   -4.30799e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91336e+03    1.56248e+05    6.13641e+05   -3.51630e+04   -4.51917e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49145e+04   -3.70022e+06    7.21083e+05   -2.97914e+06   -1.94181e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09138e+02   -2.05853e+02   -2.92543e+01    4.57254e-06


DD  step 6094999  vol min/aver 0.696  load imb.: force  3.8%  pme mesh/force 0.614
           Step           Time
        6095000    12190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62362e+03    2.61283e+04    1.82367e+04    1.62539e+03   -4.20264e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23518e+03    1.55955e+05    6.15222e+05   -3.51988e+04   -4.52015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48271e+04   -3.69970e+06    7.22068e+05   -2.97763e+06   -1.94095e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09560e+02   -2.06271e+02    3.62979e+01    4.56251e-06


DD  step 6099999  vol min/aver 0.683  load imb.: force  3.6%  pme mesh/force 0.615
           Step           Time
        6100000    12200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70038e+03    2.67922e+04    1.80738e+04    1.68136e+03   -4.19671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26470e+03    1.55854e+05    6.12749e+05   -3.51697e+04   -4.51917e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50893e+04   -3.70033e+06    7.25994e+05   -2.97434e+06   -1.94011e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11243e+02   -2.05931e+02   -4.23111e+00    4.55130e-06


DD  step 6104999  vol min/aver 0.665  load imb.: force  5.9%  pme mesh/force 0.670
           Step           Time
        6105000    12210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.89749e+03    2.67887e+04    1.82610e+04    1.77026e+03   -4.23518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18585e+03    1.56400e+05    6.12086e+05   -3.51681e+04   -4.51878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47177e+04   -3.70007e+06    7.22868e+05   -2.97721e+06   -1.93926e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09903e+02   -2.05912e+02    1.32564e+01    4.43105e-06


DD  step 6109999  vol min/aver 0.687  load imb.: force  4.0%  pme mesh/force 0.620
           Step           Time
        6110000    12220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.84913e+03    2.68106e+04    1.82066e+04    1.57815e+03   -4.28258e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94075e+03    1.56223e+05    6.14125e+05   -3.52264e+04   -4.51903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49445e+04   -3.69887e+06    7.24305e+05   -2.97456e+06   -1.93845e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10519e+02   -2.06595e+02    6.11047e+01    4.73329e-06


DD  step 6114999  vol min/aver 0.686  load imb.: force  4.1%  pme mesh/force 0.616
           Step           Time
        6115000    12230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64584e+03    2.67120e+04    1.81211e+04    1.68560e+03   -4.36229e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17409e+03    1.55928e+05    6.14597e+05   -3.51445e+04   -4.52023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50366e+04   -3.69984e+06    7.24841e+05   -2.97500e+06   -1.93758e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10749e+02   -2.05636e+02    3.74095e+01    4.55441e-06


DD  step 6119999  vol min/aver 0.670  load imb.: force  4.6%  pme mesh/force 0.637
           Step           Time
        6120000    12240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61188e+03    2.64885e+04    1.81324e+04    1.60717e+03   -4.11777e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21937e+03    1.55587e+05    6.16811e+05   -3.52174e+04   -4.52498e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47247e+04   -3.70313e+06    7.24555e+05   -2.97858e+06   -1.93678e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10626e+02   -2.06489e+02    1.04712e+02    4.56300e-06


DD  step 6124999  vol min/aver 0.673  load imb.: force  4.0%  pme mesh/force 0.612
           Step           Time
        6125000    12250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34034e+03    2.65570e+04    1.83298e+04    1.57276e+03   -4.21808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18221e+03    1.56098e+05    6.14728e+05   -3.51912e+04   -4.51974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48941e+04   -3.69945e+06    7.22958e+05   -2.97649e+06   -1.93590e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09942e+02   -2.06182e+02    7.72070e+01    4.61527e-06


DD  step 6129999  vol min/aver 0.672  load imb.: force  3.9%  pme mesh/force 0.605
           Step           Time
        6130000    12260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65400e+03    2.66792e+04    1.80055e+04    1.53539e+03   -4.28883e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17181e+03    1.55812e+05    6.16785e+05   -3.52204e+04   -4.52717e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48275e+04   -3.70521e+06    7.22915e+05   -2.98229e+06   -1.93508e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09924e+02   -2.06525e+02    5.94926e+01    4.45390e-06


DD  step 6134999  vol min/aver 0.674  load imb.: force  5.4%  pme mesh/force 0.631
           Step           Time
        6135000    12270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52712e+03    2.69619e+04    1.83881e+04    1.64426e+03   -4.25909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12192e+03    1.55613e+05    6.13095e+05   -3.51049e+04   -4.51616e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.53422e+04   -3.69683e+06    7.23232e+05   -2.97360e+06   -1.93415e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10059e+02   -2.05173e+02    2.92803e+01    4.50979e-06


DD  step 6139999  vol min/aver 0.668  load imb.: force  3.8%  pme mesh/force 0.618
           Step           Time
        6140000    12280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38937e+03    2.63220e+04    1.80963e+04    1.61691e+03   -4.24909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08364e+03    1.56644e+05    6.13606e+05   -3.51743e+04   -4.52180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51387e+04   -3.70233e+06    7.20319e+05   -2.98201e+06   -1.93335e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08810e+02   -2.05985e+02    6.35851e+00    4.50333e-06


DD  step 6144999  vol min/aver 0.660  load imb.: force  5.4%  pme mesh/force 0.620
           Step           Time
        6145000    12290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36722e+03    2.66618e+04    1.83076e+04    1.51753e+03   -4.17931e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23775e+03    1.56270e+05    6.14871e+05   -3.52109e+04   -4.52415e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49046e+04   -3.70340e+06    7.21508e+05   -2.98189e+06   -1.93248e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09320e+02   -2.06413e+02    2.50464e+01    4.45806e-06


DD  step 6149999  vol min/aver 0.661  load imb.: force  5.3%  pme mesh/force 0.650
           Step           Time
        6150000    12300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46678e+03    2.63532e+04    1.82265e+04    1.68119e+03   -4.19470e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23017e+03    1.55689e+05    6.12373e+05   -3.51333e+04   -4.51591e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51121e+04   -3.69811e+06    7.24844e+05   -2.97326e+06   -1.93170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10750e+02   -2.05506e+02    2.63661e+00    4.54706e-06


DD  step 6154999  vol min/aver 0.676  load imb.: force  4.1%  pme mesh/force 0.618
           Step           Time
        6155000    12310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64306e+03    2.66309e+04    1.80892e+04    1.59409e+03   -4.22594e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97254e+03    1.55980e+05    6.11016e+05   -3.51641e+04   -4.51572e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49533e+04   -3.69923e+06    7.23681e+05   -2.97555e+06   -1.93085e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10252e+02   -2.05865e+02   -1.64970e+01    4.61452e-06


DD  step 6159999  vol min/aver 0.704  load imb.: force  4.4%  pme mesh/force 0.616
           Step           Time
        6160000    12320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44861e+03    2.67130e+04    1.80772e+04    1.60729e+03   -4.20144e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20476e+03    1.56146e+05    6.12655e+05   -3.51972e+04   -4.51636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49026e+04   -3.69800e+06    7.23907e+05   -2.97409e+06   -1.92998e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10349e+02   -2.06253e+02    5.03298e+01    4.59153e-06


DD  step 6164999  vol min/aver 0.682  load imb.: force  3.9%  pme mesh/force 0.608
           Step           Time
        6165000    12330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68659e+03    2.68877e+04    1.81403e+04    1.59422e+03   -4.25159e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05328e+03    1.55404e+05    6.10173e+05   -3.51752e+04   -4.51295e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50302e+04   -3.69741e+06    7.22877e+05   -2.97453e+06   -1.92913e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09907e+02   -2.05996e+02   -1.87510e+01    4.43825e-06


DD  step 6169999  vol min/aver 0.688  load imb.: force  4.0%  pme mesh/force 0.618
           Step           Time
        6170000    12340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53432e+03    2.65641e+04    1.81547e+04    1.61181e+03   -4.43100e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05766e+03    1.55745e+05    6.14119e+05   -3.52768e+04   -4.52195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48560e+04   -3.70302e+06    7.20010e+05   -2.98301e+06   -1.92828e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08678e+02   -2.07185e+02    3.66587e+01    4.49705e-06


DD  step 6174999  vol min/aver 0.643  load imb.: force  3.7%  pme mesh/force 0.617
           Step           Time
        6175000    12350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26598e+03    2.66207e+04    1.80778e+04    1.59250e+03   -4.33390e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19904e+03    1.55777e+05    6.15178e+05   -3.52462e+04   -4.52242e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50675e+04   -3.70222e+06    7.20124e+05   -2.98209e+06   -1.92738e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08727e+02   -2.06826e+02    6.66860e+01    4.45122e-06


DD  step 6179999  vol min/aver 0.675  load imb.: force  4.3%  pme mesh/force 0.613
           Step           Time
        6180000    12360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.87478e+03    2.69788e+04    1.80348e+04    1.70015e+03   -4.20504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98906e+03    1.55849e+05    6.08892e+05   -3.51321e+04   -4.50895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49042e+04   -3.69407e+06    7.23897e+05   -2.97017e+06   -1.92652e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10344e+02   -2.05492e+02   -9.08928e+01    4.38754e-06


DD  step 6184999  vol min/aver 0.697  load imb.: force  3.8%  pme mesh/force 0.623
           Step           Time
        6185000    12370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55809e+03    2.67615e+04    1.81804e+04    1.64771e+03   -4.26197e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21547e+03    1.55867e+05    6.11790e+05   -3.51944e+04   -4.51810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47807e+04   -3.70075e+06    7.23986e+05   -2.97677e+06   -1.92571e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10382e+02   -2.06220e+02    1.20070e+01    4.59261e-06


DD  step 6189999  vol min/aver 0.684  load imb.: force  3.8%  pme mesh/force 0.609
           Step           Time
        6190000    12380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57221e+03    2.70257e+04    1.81131e+04    1.71806e+03   -4.23697e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11404e+03    1.55402e+05    6.12616e+05   -3.52249e+04   -4.52074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48037e+04   -3.70284e+06    7.25440e+05   -2.97740e+06   -1.92488e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11006e+02   -2.06576e+02    2.02569e+01    4.38514e-06


DD  step 6194999  vol min/aver 0.673  load imb.: force  3.7%  pme mesh/force 0.622
           Step           Time
        6195000    12390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60225e+03    2.65910e+04    1.81125e+04    1.60729e+03   -4.33863e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20374e+03    1.55168e+05    6.11399e+05   -3.51675e+04   -4.51356e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46849e+04   -3.69770e+06    7.22206e+05   -2.97550e+06   -1.92404e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09619e+02   -2.05905e+02    1.51924e+01    4.54681e-06


DD  step 6199999  vol min/aver 0.663  load imb.: force  3.3%  pme mesh/force 0.625
           Step           Time
        6200000    12400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34887e+03    2.69784e+04    1.81345e+04    1.63037e+03   -4.20419e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27359e+03    1.55766e+05    6.14068e+05   -3.51167e+04   -4.51716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52158e+04   -3.69706e+06    7.24540e+05   -2.97252e+06   -1.92313e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10620e+02   -2.05311e+02    5.49122e+01    4.57209e-06


DD  step 6204999  vol min/aver 0.686  load imb.: force  4.0%  pme mesh/force 0.611
           Step           Time
        6205000    12410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.79375e+03    2.66405e+04    1.80376e+04    1.58363e+03   -4.14763e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18203e+03    1.55986e+05    6.11546e+05   -3.51676e+04   -4.51634e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48811e+04   -3.69901e+06    7.23653e+05   -2.97535e+06   -1.92227e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10240e+02   -2.05907e+02   -4.09810e+01    4.45217e-06


DD  step 6209999  vol min/aver 0.682  load imb.: force  3.8%  pme mesh/force 0.628
           Step           Time
        6210000    12420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.84233e+03    2.66833e+04    1.80718e+04    1.64962e+03   -4.14044e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02261e+03    1.55761e+05    6.12571e+05   -3.51274e+04   -4.51767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46393e+04   -3.69970e+06    7.24195e+05   -2.97551e+06   -1.92149e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10472e+02   -2.05436e+02   -2.31082e+01    4.46421e-06

Writing checkpoint, step 6210750 at Tue Jan 31 15:10:39 2023



DD  step 6214999  vol min/aver 0.694  load imb.: force  5.5%  pme mesh/force 0.639
           Step           Time
        6215000    12430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44247e+03    2.67476e+04    1.81042e+04    1.56636e+03   -4.30635e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18838e+03    1.55754e+05    6.14238e+05   -3.51918e+04   -4.51856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49616e+04   -3.69906e+06    7.21935e+05   -2.97712e+06   -1.92062e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09503e+02   -2.06189e+02    3.56950e+01    4.45351e-06


DD  step 6219999  vol min/aver 0.688  load imb.: force  3.8%  pme mesh/force 0.641
           Step           Time
        6220000    12440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61329e+03    2.65363e+04    1.79998e+04    1.58583e+03   -4.28481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05390e+03    1.56187e+05    6.13147e+05   -3.51701e+04   -4.51691e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48314e+04   -3.69841e+06    7.21211e+05   -2.97720e+06   -1.91980e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09193e+02   -2.05935e+02    1.76553e+01    4.60981e-06


DD  step 6224999  vol min/aver 0.688  load imb.: force  4.3%  pme mesh/force 0.630
           Step           Time
        6225000    12450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.84884e+03    2.60463e+04    1.81463e+04    1.59762e+03   -4.09816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08937e+03    1.55841e+05    6.13102e+05   -3.51128e+04   -4.51833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51914e+04   -3.69968e+06    7.21673e+05   -2.97800e+06   -1.91894e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09391e+02   -2.05265e+02   -6.08719e+01    4.51802e-06


DD  step 6229999  vol min/aver 0.677  load imb.: force  4.3%  pme mesh/force 0.623
           Step           Time
        6230000    12460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54564e+03    2.67750e+04    1.80975e+04    1.64448e+03   -4.29928e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24721e+03    1.56127e+05    6.13368e+05   -3.51481e+04   -4.51717e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50330e+04   -3.69778e+06    7.24382e+05   -2.97340e+06   -1.91807e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10552e+02   -2.05678e+02    6.67393e+01    4.55711e-06


DD  step 6234999  vol min/aver 0.713  load imb.: force  3.8%  pme mesh/force 0.600
           Step           Time
        6235000    12470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20058e+03    2.70473e+04    1.80996e+04    1.56598e+03   -4.34510e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.37421e+03    1.55668e+05    6.10969e+05   -3.51489e+04   -4.51144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47280e+04   -3.69528e+06    7.23918e+05   -2.97136e+06   -1.91725e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10353e+02   -2.05688e+02    4.03118e+01    4.46626e-06


DD  step 6239999  vol min/aver 0.689  load imb.: force  3.7%  pme mesh/force 0.620
           Step           Time
        6240000    12480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49051e+03    2.65737e+04    1.83077e+04    1.68127e+03   -4.11413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21386e+03    1.56065e+05    6.14772e+05   -3.51930e+04   -4.52250e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50480e+04   -3.70165e+06    7.23482e+05   -2.97817e+06   -1.91642e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10166e+02   -2.06204e+02    3.69655e+01    4.53425e-06


DD  step 6244999  vol min/aver 0.669  load imb.: force  4.2%  pme mesh/force 0.626
           Step           Time
        6245000    12490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54220e+03    2.65589e+04    1.81617e+04    1.67483e+03   -4.29351e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27082e+03    1.56027e+05    6.13708e+05   -3.51856e+04   -4.51897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49509e+04   -3.69955e+06    7.23717e+05   -2.97584e+06   -1.91552e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10267e+02   -2.06117e+02    3.87263e+01    4.58429e-06


DD  step 6249999  vol min/aver 0.708  load imb.: force  4.2%  pme mesh/force 0.617
           Step           Time
        6250000    12500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56689e+03    2.67820e+04    1.80301e+04    1.60380e+03   -4.24987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19702e+03    1.55776e+05    6.10647e+05   -3.52065e+04   -4.51649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47671e+04   -3.70057e+06    7.25375e+05   -2.97520e+06   -1.91475e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10978e+02   -2.06362e+02   -1.42620e+01    4.67775e-06


DD  step 6254999  vol min/aver 0.686  load imb.: force  4.8%  pme mesh/force 0.630
           Step           Time
        6255000    12510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.83425e+03    2.66526e+04    1.80185e+04    1.67186e+03   -4.23531e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97989e+03    1.55803e+05    6.12752e+05   -3.51599e+04   -4.51802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47843e+04   -3.69991e+06    7.23443e+05   -2.97647e+06   -1.91384e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10150e+02   -2.05817e+02   -9.20639e+00    4.62708e-06


DD  step 6259999  vol min/aver 0.692  load imb.: force  4.2%  pme mesh/force 0.615
           Step           Time
        6260000    12520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55463e+03    2.71451e+04    1.80908e+04    1.59104e+03   -4.25516e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09995e+03    1.55778e+05    6.11566e+05   -3.51852e+04   -4.51747e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46614e+04   -3.70042e+06    7.24130e+05   -2.97629e+06   -1.91297e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10444e+02   -2.06112e+02   -1.05495e+01    4.46168e-06


DD  step 6264999  vol min/aver 0.689  load imb.: force  4.2%  pme mesh/force 0.615
           Step           Time
        6265000    12530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65527e+03    2.62818e+04    1.81979e+04    1.65629e+03   -4.28601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10664e+03    1.55886e+05    6.10815e+05   -3.52112e+04   -4.51460e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48948e+04   -3.69860e+06    7.21795e+05   -2.97680e+06   -1.91212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09443e+02   -2.06417e+02    5.79485e+00    4.57339e-06


DD  step 6269999  vol min/aver 0.682  load imb.: force  3.5%  pme mesh/force 0.601
           Step           Time
        6270000    12540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56449e+03    2.64748e+04    1.83314e+04    1.57914e+03   -4.33846e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20031e+03    1.55672e+05    6.14026e+05   -3.51975e+04   -4.52206e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48403e+04   -3.70290e+06    7.22003e+05   -2.98090e+06   -1.91124e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09532e+02   -2.06257e+02    5.24974e+01    4.50475e-06


DD  step 6274999  vol min/aver 0.677  load imb.: force  4.8%  pme mesh/force 0.633
           Step           Time
        6275000    12550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57892e+03    2.67407e+04    1.80638e+04    1.55857e+03   -4.12096e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21156e+03    1.55550e+05    6.12972e+05   -3.51443e+04   -4.51796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49126e+04   -3.69964e+06    7.22208e+05   -2.97743e+06   -1.91045e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09620e+02   -2.05634e+02   -4.86849e+01    4.49614e-06


DD  step 6279999  vol min/aver 0.654  load imb.: force  5.5%  pme mesh/force 0.654
           Step           Time
        6280000    12560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.92770e+03    2.66546e+04    1.81397e+04    1.64489e+03   -4.30291e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08279e+03    1.55561e+05    6.14140e+05   -3.51404e+04   -4.51865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49505e+04   -3.69899e+06    7.24953e+05   -2.97404e+06   -1.90956e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10797e+02   -2.05588e+02   -1.02798e+00    4.60263e-06


DD  step 6284999  vol min/aver 0.663  load imb.: force  3.6%  pme mesh/force 0.617
           Step           Time
        6285000    12570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32947e+03    2.67246e+04    1.82782e+04    1.75964e+03   -4.19300e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14592e+03    1.55666e+05    6.13072e+05   -3.51529e+04   -4.51567e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48096e+04   -3.69723e+06    7.21286e+05   -2.97595e+06   -1.90876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09225e+02   -2.05734e+02    1.72976e+01    4.66344e-06


DD  step 6289999  vol min/aver 0.673  load imb.: force  4.1%  pme mesh/force 0.610
           Step           Time
        6290000    12580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48483e+03    2.67513e+04    1.81651e+04    1.61981e+03   -4.21912e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07902e+03    1.55616e+05    6.13969e+05   -3.51911e+04   -4.52180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49433e+04   -3.70259e+06    7.25154e+05   -2.97743e+06   -1.90791e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10883e+02   -2.06182e+02    2.56090e+01    4.59054e-06


DD  step 6294999  vol min/aver 0.707  load imb.: force  3.4%  pme mesh/force 0.623
           Step           Time
        6295000    12590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74371e+03    2.64493e+04    1.82023e+04    1.59032e+03   -4.10787e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16831e+03    1.55461e+05    6.12468e+05   -3.51718e+04   -4.51374e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51066e+04   -3.69583e+06    7.23072e+05   -2.97276e+06   -1.90702e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09991e+02   -2.05956e+02    5.86810e+01    4.59257e-06


DD  step 6299999  vol min/aver 0.695  load imb.: force  4.0%  pme mesh/force 0.609
           Step           Time
        6300000    12600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75199e+03    2.69625e+04    1.81809e+04    1.68310e+03   -4.12770e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00982e+03    1.55164e+05    6.17344e+05   -3.52249e+04   -4.52138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48799e+04   -3.69876e+06    7.23205e+05   -2.97555e+06   -1.90619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10048e+02   -2.06577e+02    1.09910e+02    4.57905e-06


DD  step 6304999  vol min/aver 0.644  load imb.: force  3.4%  pme mesh/force 0.617
           Step           Time
        6305000    12610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60169e+03    2.65913e+04    1.80463e+04    1.61566e+03   -4.28503e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21771e+03    1.55569e+05    6.10169e+05   -3.51990e+04   -4.51537e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50860e+04   -3.69996e+06    7.22561e+05   -2.97740e+06   -1.90536e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09772e+02   -2.06274e+02   -2.66309e+01    4.56730e-06


DD  step 6309999  vol min/aver 0.656  load imb.: force  7.9%  pme mesh/force 0.653
           Step           Time
        6310000    12620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40200e+03    2.65296e+04    1.82041e+04    1.63302e+03   -4.28134e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20878e+03    1.55012e+05    6.13883e+05   -3.51470e+04   -4.51770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49852e+04   -3.69927e+06    7.22166e+05   -2.97710e+06   -1.90455e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09602e+02   -2.05665e+02    4.11639e+01    4.49715e-06


DD  step 6314999  vol min/aver 0.703  load imb.: force  3.6%  pme mesh/force 0.617
           Step           Time
        6315000    12630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65514e+03    2.67197e+04    1.80163e+04    1.45928e+03   -4.38726e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07663e+03    1.55535e+05    6.11828e+05   -3.51527e+04   -4.51583e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48302e+04   -3.69925e+06    7.23710e+05   -2.97554e+06   -1.90365e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10264e+02   -2.05732e+02   -1.66290e+01    4.65936e-06


DD  step 6319999  vol min/aver 0.711  load imb.: force  4.3%  pme mesh/force 0.622
           Step           Time
        6320000    12640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69771e+03    2.66061e+04    1.81085e+04    1.58150e+03   -4.22432e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07246e+03    1.55154e+05    6.14589e+05   -3.51668e+04   -4.52422e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50307e+04   -3.70477e+06    7.20542e+05   -2.98422e+06   -1.90280e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08906e+02   -2.05897e+02   -2.32126e+00    4.54291e-06


DD  step 6324999  vol min/aver 0.691  load imb.: force  4.4%  pme mesh/force 0.612
           Step           Time
        6325000    12650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75583e+03    2.65467e+04    1.82920e+04    1.59586e+03   -4.25667e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02566e+03    1.55226e+05    6.10845e+05   -3.51899e+04   -4.51649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45209e+04   -3.70113e+06    7.20332e+05   -2.98080e+06   -1.90193e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08816e+02   -2.06168e+02   -3.50332e+01    4.49528e-06


DD  step 6329999  vol min/aver 0.701  load imb.: force  6.8%  pme mesh/force 0.648
           Step           Time
        6330000    12660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54782e+03    2.68116e+04    1.80991e+04    1.65071e+03   -4.33401e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.85571e+03    1.55821e+05    6.12753e+05   -3.52115e+04   -4.51982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45843e+04   -3.70224e+06    7.21854e+05   -2.98038e+06   -1.90107e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09469e+02   -2.06420e+02   -6.56866e+00    4.42734e-06


DD  step 6334999  vol min/aver 0.689  load imb.: force  3.5%  pme mesh/force 0.621
           Step           Time
        6335000    12670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50070e+03    2.68846e+04    1.82887e+04    1.58205e+03   -4.18848e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97908e+03    1.55963e+05    6.09396e+05   -3.51491e+04   -4.51271e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50571e+04   -3.69740e+06    7.21070e+05   -2.97633e+06   -1.90020e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09132e+02   -2.05690e+02   -7.91050e+01    4.70384e-06


DD  step 6339999  vol min/aver 0.706  load imb.: force  3.1%  pme mesh/force 0.611
           Step           Time
        6340000    12680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54394e+03    2.65302e+04    1.80237e+04    1.60888e+03   -4.17632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16022e+03    1.56070e+05    6.11161e+05   -3.51349e+04   -4.51677e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46389e+04   -3.70035e+06    7.20034e+05   -2.98031e+06   -1.89939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08688e+02   -2.05524e+02   -9.65137e+00    4.54377e-06


DD  step 6344999  vol min/aver 0.691  load imb.: force  3.6%  pme mesh/force 0.610
           Step           Time
        6345000    12690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.84820e+03    2.64526e+04    1.79339e+04    1.53768e+03   -4.18602e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22770e+03    1.55032e+05    6.11990e+05   -3.51500e+04   -4.51326e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49455e+04   -3.69663e+06    7.23878e+05   -2.97276e+06   -1.89856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10336e+02   -2.05700e+02   -7.44742e+00    4.56844e-06


DD  step 6349999  vol min/aver 0.682  load imb.: force  3.9%  pme mesh/force 0.619
           Step           Time
        6350000    12700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50048e+03    2.65368e+04    1.79453e+04    1.61644e+03   -4.21790e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12833e+03    1.56700e+05    6.13504e+05   -3.52125e+04   -4.52250e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49564e+04   -3.70304e+06    7.24551e+05   -2.97849e+06   -1.89773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10625e+02   -2.06432e+02    1.21151e+01    4.58757e-06


DD  step 6354999  vol min/aver 0.730  load imb.: force  3.1%  pme mesh/force 0.616
           Step           Time
        6355000    12710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42288e+03    2.65143e+04    1.82276e+04    1.57127e+03   -4.30024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13792e+03    1.55664e+05    6.08791e+05   -3.51972e+04   -4.51461e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47834e+04   -3.70099e+06    7.21283e+05   -2.97971e+06   -1.89687e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09224e+02   -2.06253e+02   -4.22846e+01    4.48283e-06


DD  step 6359999  vol min/aver 0.714  load imb.: force  4.5%  pme mesh/force 0.619
           Step           Time
        6360000    12720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62853e+03    2.65638e+04    1.81608e+04    1.67245e+03   -4.20838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17681e+03    1.55499e+05    6.14662e+05   -3.51744e+04   -4.52053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47920e+04   -3.70076e+06    7.23481e+05   -2.97728e+06   -1.89598e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10166e+02   -2.05986e+02    3.94642e+01    4.38650e-06


DD  step 6364999  vol min/aver 0.650  load imb.: force  4.0%  pme mesh/force 0.608
           Step           Time
        6365000    12730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50680e+03    2.66493e+04    1.80299e+04    1.51930e+03   -4.15246e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05064e+03    1.56125e+05    6.11235e+05   -3.52327e+04   -4.51973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49158e+04   -3.70308e+06    7.22576e+05   -2.98050e+06   -1.89513e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09778e+02   -2.06668e+02   -5.44043e+01    4.50344e-06


DD  step 6369999  vol min/aver 0.697  load imb.: force  3.4%  pme mesh/force 0.619
           Step           Time
        6370000    12740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63472e+03    2.65714e+04    1.80093e+04    1.64541e+03   -4.09887e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08691e+03    1.55795e+05    6.11360e+05   -3.52024e+04   -4.51781e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44219e+04   -3.70158e+06    7.26080e+05   -2.97550e+06   -1.89431e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11280e+02   -2.06314e+02   -9.85034e+00    4.54551e-06


DD  step 6374999  vol min/aver 0.652  load imb.: force  7.3%  pme mesh/force 0.651
           Step           Time
        6375000    12750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74185e+03    2.69633e+04    1.79856e+04    1.62935e+03   -4.05111e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06762e+03    1.55399e+05    6.12110e+05   -3.52025e+04   -4.51558e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49294e+04   -3.69800e+06    7.23161e+05   -2.97484e+06   -1.89342e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10029e+02   -2.06315e+02    7.68106e+00    4.62045e-06


DD  step 6379999  vol min/aver 0.660  load imb.: force  4.1%  pme mesh/force 0.632
           Step           Time
        6380000    12760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14443e+03    2.65408e+04    1.80986e+04    1.67222e+03   -4.20712e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.33141e+03    1.56094e+05    6.09373e+05   -3.51874e+04   -4.51454e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44273e+04   -3.70025e+06    7.19312e+05   -2.98094e+06   -1.89258e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08379e+02   -2.06138e+02   -9.89662e+00    4.37445e-06


DD  step 6384999  vol min/aver 0.659  load imb.: force  4.5%  pme mesh/force 0.616
           Step           Time
        6385000    12770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19661e+03    2.61784e+04    1.81128e+04    1.60038e+03   -4.29675e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30725e+03    1.56351e+05    6.07845e+05   -3.52209e+04   -4.51457e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45597e+04   -3.70194e+06    7.24238e+05   -2.97770e+06   -1.89175e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10491e+02   -2.06530e+02   -3.71583e+01    4.44337e-06


DD  step 6389999  vol min/aver 0.680  load imb.: force  3.7%  pme mesh/force 0.627
           Step           Time
        6390000    12780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38066e+03    2.64848e+04    1.82800e+04    1.67290e+03   -4.26422e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14093e+03    1.56218e+05    6.09523e+05   -3.51390e+04   -4.51280e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.53114e+04   -3.69720e+06    7.23393e+05   -2.97380e+06   -1.89086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10128e+02   -2.05571e+02   -1.96858e+01    4.51428e-06


DD  step 6394999  vol min/aver 0.680  load imb.: force  7.5%  pme mesh/force 0.661
           Step           Time
        6395000    12790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48718e+03    2.62407e+04    1.81140e+04    1.66498e+03   -4.14718e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24338e+03    1.56301e+05    6.13213e+05   -3.51794e+04   -4.52104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49789e+04   -3.70212e+06    7.22933e+05   -2.97919e+06   -1.88998e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09931e+02   -2.06045e+02    1.41538e+01    4.36402e-06


DD  step 6399999  vol min/aver 0.627  load imb.: force  4.0%  pme mesh/force 0.625
           Step           Time
        6400000    12800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47790e+03    2.68005e+04    1.81192e+04    1.63548e+03   -4.38716e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17974e+03    1.56523e+05    6.09919e+05   -3.51612e+04   -4.51564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48560e+04   -3.69968e+06    7.24501e+05   -2.97518e+06   -1.88917e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10604e+02   -2.05831e+02   -5.12238e+01    4.58363e-06


DD  step 6404999  vol min/aver 0.640  load imb.: force  3.8%  pme mesh/force 0.614
           Step           Time
        6405000    12810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.79475e+03    2.61207e+04    1.79981e+04    1.66846e+03   -4.15340e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97880e+03    1.55446e+05    6.10068e+05   -3.52145e+04   -4.51566e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48975e+04   -3.70106e+06    7.23742e+05   -2.97731e+06   -1.88832e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10278e+02   -2.06455e+02   -4.60963e+01    4.59233e-06


DD  step 6409999  vol min/aver 0.668  load imb.: force  4.2%  pme mesh/force 0.617
           Step           Time
        6410000    12820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33736e+03    2.67044e+04    1.82873e+04    1.65322e+03   -4.32820e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92780e+03    1.56025e+05    6.11346e+05   -3.52022e+04   -4.51701e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49012e+04   -3.70035e+06    7.22500e+05   -2.97785e+06   -1.88747e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09746e+02   -2.06311e+02   -2.27311e+01    4.46737e-06


DD  step 6414999  vol min/aver 0.670  load imb.: force  4.5%  pme mesh/force 0.613
           Step           Time
        6415000    12830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56261e+03    2.62584e+04    1.81303e+04    1.54803e+03   -4.39251e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16931e+03    1.55861e+05    6.13406e+05   -3.51830e+04   -4.52029e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47514e+04   -3.70218e+06    7.21798e+05   -2.98038e+06   -1.88663e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09445e+02   -2.06086e+02    1.34205e+01    4.50085e-06


DD  step 6419999  vol min/aver 0.673  load imb.: force  3.5%  pme mesh/force 0.604
           Step           Time
        6420000    12840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55574e+03    2.69000e+04    1.82773e+04    1.64749e+03   -4.29869e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13420e+03    1.55668e+05    6.13536e+05   -3.52669e+04   -4.52021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47281e+04   -3.70133e+06    7.24312e+05   -2.97702e+06   -1.88577e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10522e+02   -2.07069e+02    3.46945e+01    4.55627e-06


DD  step 6424999  vol min/aver 0.631  load imb.: force  3.6%  pme mesh/force 0.610
           Step           Time
        6425000    12850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72199e+03    2.70028e+04    1.81996e+04    1.65901e+03   -4.22003e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23130e+03    1.55509e+05    6.07852e+05   -3.51692e+04   -4.51182e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48887e+04   -3.69814e+06    7.26450e+05   -2.97169e+06   -1.88495e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11439e+02   -2.05925e+02   -6.37358e+01    4.58909e-06


DD  step 6429999  vol min/aver 0.670  load imb.: force  4.2%  pme mesh/force 0.623
           Step           Time
        6430000    12860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53455e+03    2.66400e+04    1.80709e+04    1.66256e+03   -4.32534e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15354e+03    1.55712e+05    6.11029e+05   -3.51594e+04   -4.51637e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47981e+04   -3.70025e+06    7.23895e+05   -2.97636e+06   -1.88406e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10344e+02   -2.05810e+02   -4.46948e+01    4.54208e-06


DD  step 6434999  vol min/aver 0.675  load imb.: force  5.2%  pme mesh/force 0.620
           Step           Time
        6435000    12870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73700e+03    2.65723e+04    1.82562e+04    1.59777e+03   -4.19175e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28961e+03    1.56209e+05    6.14562e+05   -3.51317e+04   -4.51810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51667e+04   -3.69703e+06    7.21562e+05   -2.97547e+06   -1.88320e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09343e+02   -2.05487e+02    7.23971e+01    4.48779e-06


DD  step 6439999  vol min/aver 0.652  load imb.: force  4.4%  pme mesh/force 0.617
           Step           Time
        6440000    12880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50387e+03    2.70409e+04    1.80372e+04    1.57561e+03   -4.12544e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12361e+03    1.55732e+05    6.12598e+05   -3.51650e+04   -4.51928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50620e+04   -3.70090e+06    7.22050e+05   -2.97885e+06   -1.88234e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09552e+02   -2.05876e+02   -3.63035e+01    4.59975e-06


DD  step 6444999  vol min/aver 0.694  load imb.: force  5.6%  pme mesh/force 0.629
           Step           Time
        6445000    12890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60411e+03    2.67161e+04    1.81548e+04    1.59281e+03   -4.20212e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21881e+03    1.56294e+05    6.08586e+05   -3.51637e+04   -4.51326e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48909e+04   -3.69856e+06    7.20936e+05   -2.97763e+06   -1.88146e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09075e+02   -2.05861e+02   -6.92569e+01    4.43963e-06

Writing checkpoint, step 6449450 at Tue Jan 31 15:25:39 2023



DD  step 6449999  vol min/aver 0.655  load imb.: force  6.6%  pme mesh/force 0.659
           Step           Time
        6450000    12900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68440e+03    2.69093e+04    1.81559e+04    1.61416e+03   -4.14582e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11507e+03    1.56792e+05    6.12327e+05   -3.51944e+04   -4.51436e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45266e+04   -3.69557e+06    7.24936e+05   -2.97064e+06   -1.88060e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10790e+02   -2.06220e+02    2.00458e+01    4.45127e-06


DD  step 6454999  vol min/aver 0.692  load imb.: force  4.3%  pme mesh/force 0.619
           Step           Time
        6455000    12910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66879e+03    2.67168e+04    1.79341e+04    1.59378e+03   -4.07145e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12078e+03    1.55855e+05    6.10359e+05   -3.51748e+04   -4.51694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50887e+04   -3.70085e+06    7.22700e+05   -2.97815e+06   -1.87981e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09831e+02   -2.05991e+02   -6.81052e+01    4.39603e-06


DD  step 6459999  vol min/aver 0.686  load imb.: force  4.1%  pme mesh/force 0.613
           Step           Time
        6460000    12920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57119e+03    2.65166e+04    1.80693e+04    1.65856e+03   -4.26167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04995e+03    1.56100e+05    6.14123e+05   -3.51352e+04   -4.51889e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49282e+04   -3.69927e+06    7.22807e+05   -2.97646e+06   -1.87891e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09877e+02   -2.05527e+02    2.11803e+01    4.49583e-06


DD  step 6464999  vol min/aver 0.646  load imb.: force  4.2%  pme mesh/force 0.622
           Step           Time
        6465000    12930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47011e+03    2.64749e+04    1.81212e+04    1.65542e+03   -4.31307e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20411e+03    1.56416e+05    6.10456e+05   -3.51401e+04   -4.51405e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52715e+04   -3.69743e+06    7.21495e+05   -2.97594e+06   -1.87810e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09315e+02   -2.05585e+02   -2.21778e+01    4.47321e-06


DD  step 6469999  vol min/aver 0.696  load imb.: force  4.5%  pme mesh/force 0.643
           Step           Time
        6470000    12940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58993e+03    2.66613e+04    1.82166e+04    1.66667e+03   -4.08883e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12966e+03    1.56004e+05    6.12334e+05   -3.51516e+04   -4.51634e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47741e+04   -3.69820e+06    7.23397e+05   -2.97480e+06   -1.87720e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10130e+02   -2.05719e+02   -7.62604e+00    4.51864e-06


DD  step 6474999  vol min/aver 0.690  load imb.: force  4.3%  pme mesh/force 0.631
           Step           Time
        6475000    12950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36050e+03    2.64143e+04    1.83110e+04    1.55156e+03   -4.18738e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08367e+03    1.56353e+05    6.14651e+05   -3.51854e+04   -4.52303e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51277e+04   -3.70255e+06    7.23520e+05   -2.97903e+06   -1.87637e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10183e+02   -2.06115e+02    2.40483e+01    4.44666e-06


DD  step 6479999  vol min/aver 0.669  load imb.: force  4.3%  pme mesh/force 0.644
           Step           Time
        6480000    12960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.81863e+03    2.66072e+04    1.82354e+04    1.62127e+03   -4.25330e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07681e+03    1.56709e+05    6.10927e+05   -3.51378e+04   -4.51274e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49377e+04   -3.69520e+06    7.23659e+05   -2.97154e+06   -1.87553e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10243e+02   -2.05558e+02   -1.86210e+01    4.54521e-06


DD  step 6484999  vol min/aver 0.677  load imb.: force  5.4%  pme mesh/force 0.657
           Step           Time
        6485000    12970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59423e+03    2.65654e+04    1.81215e+04    1.60956e+03   -4.14550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10836e+03    1.57035e+05    6.14644e+05   -3.51888e+04   -4.51935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50296e+04   -3.69798e+06    7.23452e+05   -2.97453e+06   -1.87471e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10154e+02   -2.06154e+02    9.52957e+01    4.52526e-06


DD  step 6489999  vol min/aver 0.680  load imb.: force  7.0%  pme mesh/force 0.629
           Step           Time
        6490000    12980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48575e+03    2.68185e+04    1.81326e+04    1.55915e+03   -4.27113e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10562e+03    1.56354e+05    6.12111e+05   -3.51785e+04   -4.52005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47279e+04   -3.70220e+06    7.22402e+05   -2.97980e+06   -1.87393e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09704e+02   -2.06034e+02   -6.58850e+00    4.54387e-06


DD  step 6494999  vol min/aver 0.651  load imb.: force  3.4%  pme mesh/force 0.590
           Step           Time
        6495000    12990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67670e+03    2.66433e+04    1.80829e+04    1.64057e+03   -4.20061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07732e+03    1.56662e+05    6.15387e+05   -3.51711e+04   -4.52086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49466e+04   -3.69911e+06    7.20059e+05   -2.97905e+06   -1.87295e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08699e+02   -2.05947e+02    2.73652e+01    4.48113e-06


DD  step 6499999  vol min/aver 0.692  load imb.: force  4.6%  pme mesh/force 0.632
           Step           Time
        6500000    13000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75623e+03    2.66823e+04    1.80092e+04    1.51880e+03   -4.31449e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01371e+03    1.56657e+05    6.09807e+05   -3.51269e+04   -4.51503e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49101e+04   -3.69912e+06    7.20267e+05   -2.97885e+06   -1.87217e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08788e+02   -2.05430e+02   -9.93173e+01    4.51814e-06


DD  step 6504999  vol min/aver 0.674  load imb.: force  3.6%  pme mesh/force 0.604
           Step           Time
        6505000    13010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66829e+03    2.66001e+04    1.84608e+04    1.58440e+03   -4.17456e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23071e+03    1.56329e+05    6.15611e+05   -3.51682e+04   -4.51679e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50873e+04   -3.69457e+06    7.25265e+05   -2.96930e+06   -1.87133e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10931e+02   -2.05913e+02    9.09564e+01    4.45463e-06


DD  step 6509999  vol min/aver 0.692  load imb.: force  3.4%  pme mesh/force 0.607
           Step           Time
        6510000    13020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63784e+03    2.65798e+04    1.81032e+04    1.59201e+03   -4.09974e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11038e+03    1.56176e+05    6.17098e+05   -3.52022e+04   -4.52420e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50467e+04   -3.70116e+06    7.25087e+05   -2.97607e+06   -1.87051e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10855e+02   -2.06311e+02    1.07111e+02    4.52423e-06


DD  step 6514999  vol min/aver 0.688  load imb.: force  4.0%  pme mesh/force 0.628
           Step           Time
        6515000    13030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59318e+03    2.70317e+04    1.83652e+04    1.65596e+03   -4.21447e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10795e+03    1.55945e+05    6.13246e+05   -3.51665e+04   -4.51822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47966e+04   -3.69886e+06    7.24585e+05   -2.97428e+06   -1.86972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10639e+02   -2.05894e+02    2.51669e+01    4.52929e-06


DD  step 6519999  vol min/aver 0.681  load imb.: force  3.9%  pme mesh/force 0.619
           Step           Time
        6520000    13040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60663e+03    2.68227e+04    1.81872e+04    1.65072e+03   -4.26258e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11487e+03    1.56095e+05    6.11973e+05   -3.52007e+04   -4.51586e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50204e+04   -3.69785e+06    7.22258e+05   -2.97559e+06   -1.86881e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09642e+02   -2.06294e+02    7.43439e-01    4.41338e-06


DD  step 6524999  vol min/aver 0.674  load imb.: force  4.4%  pme mesh/force 0.615
           Step           Time
        6525000    13050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.82058e+03    2.63333e+04    1.82612e+04    1.57101e+03   -4.18009e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05664e+03    1.55488e+05    6.15414e+05   -3.52061e+04   -4.52144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46489e+04   -3.70123e+06    7.23502e+05   -2.97773e+06   -1.86799e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10175e+02   -2.06357e+02    4.56048e+01    4.40794e-06


DD  step 6529999  vol min/aver 0.667  load imb.: force  4.5%  pme mesh/force 0.607
           Step           Time
        6530000    13060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48787e+03    2.68968e+04    1.82425e+04    1.53877e+03   -4.18221e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20638e+03    1.55657e+05    6.10996e+05   -3.51573e+04   -4.51763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49298e+04   -3.70101e+06    7.25348e+05   -2.97566e+06   -1.86716e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10967e+02   -2.05786e+02   -5.28714e+01    4.36365e-06


DD  step 6534999  vol min/aver 0.682  load imb.: force  4.7%  pme mesh/force 0.614
           Step           Time
        6535000    13070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54227e+03    2.68772e+04    1.83200e+04    1.65571e+03   -4.22713e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09329e+03    1.55418e+05    6.10689e+05   -3.51797e+04   -4.51428e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50726e+04   -3.69802e+06    7.24027e+05   -2.97399e+06   -1.86633e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10400e+02   -2.06048e+02   -2.83043e+01    4.51228e-06


DD  step 6539999  vol min/aver 0.663  load imb.: force  3.9%  pme mesh/force 0.631
           Step           Time
        6540000    13080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.84844e+03    2.63132e+04    1.80059e+04    1.66732e+03   -4.13786e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05613e+03    1.56123e+05    6.11701e+05   -3.51484e+04   -4.51672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48340e+04   -3.69946e+06    7.23895e+05   -2.97557e+06   -1.86543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10344e+02   -2.05682e+02   -3.47562e+01    4.39946e-06


DD  step 6544999  vol min/aver 0.675  load imb.: force  3.7%  pme mesh/force 0.615
           Step           Time
        6545000    13090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60274e+03    2.60097e+04    1.82917e+04    1.66138e+03   -4.27366e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09473e+03    1.56121e+05    6.14341e+05   -3.51456e+04   -4.52328e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49259e+04   -3.70365e+06    7.22291e+05   -2.98136e+06   -1.86464e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09656e+02   -2.05650e+02    9.57138e+00    4.64809e-06


DD  step 6549999  vol min/aver 0.680  load imb.: force  4.2%  pme mesh/force 0.623
           Step           Time
        6550000    13100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45283e+03    2.64701e+04    1.80925e+04    1.60799e+03   -4.30003e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95693e+03    1.56233e+05    6.12520e+05   -3.51461e+04   -4.51836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48831e+04   -3.70059e+06    7.22591e+05   -2.97800e+06   -1.86376e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09785e+02   -2.05655e+02   -1.34792e+01    4.58308e-06


DD  step 6554999  vol min/aver 0.682  load imb.: force  4.5%  pme mesh/force 0.628
           Step           Time
        6555000    13110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52875e+03    2.65819e+04    1.80100e+04    1.66127e+03   -4.20343e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10368e+03    1.56711e+05    6.10709e+05   -3.51434e+04   -4.51480e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49740e+04   -3.69787e+06    7.20791e+05   -2.97708e+06   -1.86288e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09013e+02   -2.05624e+02    2.45523e+00    4.34427e-06


DD  step 6559999  vol min/aver 0.658  load imb.: force  3.9%  pme mesh/force 0.620
           Step           Time
        6560000    13120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32536e+03    2.70783e+04    1.81498e+04    1.71264e+03   -4.13076e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15550e+03    1.56752e+05    6.09825e+05   -3.51550e+04   -4.51435e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48037e+04   -3.69783e+06    7.22520e+05   -2.97531e+06   -1.86200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09754e+02   -2.05759e+02   -1.98321e+01    4.47743e-06


DD  step 6564999  vol min/aver 0.677  load imb.: force  3.8%  pme mesh/force 0.623
           Step           Time
        6565000    13130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37155e+03    2.67621e+04    1.79681e+04    1.60094e+03   -4.14920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12141e+03    1.55738e+05    6.11889e+05   -3.52198e+04   -4.51881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47632e+04   -3.70196e+06    7.23749e+05   -2.97822e+06   -1.86119e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10281e+02   -2.06518e+02   -2.26454e+01    4.32996e-06


DD  step 6569999  vol min/aver 0.657  load imb.: force  4.3%  pme mesh/force 0.619
           Step           Time
        6570000    13140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54761e+03    2.67577e+04    1.80668e+04    1.70918e+03   -4.18185e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.85976e+03    1.56007e+05    6.13137e+05   -3.51231e+04   -4.51586e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50467e+04   -3.69703e+06    7.25451e+05   -2.97158e+06   -1.86039e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11011e+02   -2.05386e+02   -1.72856e+01    4.58609e-06


DD  step 6574999  vol min/aver 0.642  load imb.: force  5.3%  pme mesh/force 0.632
           Step           Time
        6575000    13150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62929e+03    2.66589e+04    1.81731e+04    1.50281e+03   -4.17380e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09960e+03    1.55947e+05    6.11789e+05   -3.51785e+04   -4.51630e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51083e+04   -3.69875e+06    7.23497e+05   -2.97525e+06   -1.85951e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10173e+02   -2.06034e+02   -5.35551e+00    4.45861e-06


DD  step 6579999  vol min/aver 0.687  load imb.: force  4.1%  pme mesh/force 0.635
           Step           Time
        6580000    13160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.83946e+03    2.61637e+04    1.81887e+04    1.56150e+03   -4.27384e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04953e+03    1.55904e+05    6.11783e+05   -3.51259e+04   -4.51694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49699e+04   -3.69988e+06    7.24352e+05   -2.97553e+06   -1.85867e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10540e+02   -2.05419e+02   -3.47405e+01    4.62659e-06


DD  step 6584999  vol min/aver 0.654  load imb.: force  4.3%  pme mesh/force 0.608
           Step           Time
        6585000    13170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40464e+03    2.68827e+04    1.81517e+04    1.69293e+03   -4.14441e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08216e+03    1.56265e+05    6.13870e+05   -3.51337e+04   -4.51848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50458e+04   -3.69836e+06    7.25268e+05   -2.97309e+06   -1.85781e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10932e+02   -2.05510e+02   -1.60508e+01    4.55342e-06


DD  step 6589999  vol min/aver 0.689  load imb.: force  4.3%  pme mesh/force 0.620
           Step           Time
        6590000    13180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50885e+03    2.64508e+04    1.80924e+04    1.57840e+03   -4.15391e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13090e+03    1.56521e+05    6.11677e+05   -3.51349e+04   -4.51424e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50558e+04   -3.69652e+06    7.21256e+05   -2.97526e+06   -1.85688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09212e+02   -2.05524e+02   -3.90979e+00    4.52653e-06


DD  step 6594999  vol min/aver 0.653  load imb.: force  4.9%  pme mesh/force 0.651
           Step           Time
        6595000    13190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78143e+03    2.70726e+04    1.78808e+04    1.58104e+03   -4.22901e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03829e+03    1.55988e+05    6.12175e+05   -3.51483e+04   -4.51420e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49346e+04   -3.69612e+06    7.25851e+05   -2.97027e+06   -1.85607e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11182e+02   -2.05681e+02    3.97435e+01    4.56316e-06


DD  step 6599999  vol min/aver 0.656  load imb.: force  5.5%  pme mesh/force 0.639
           Step           Time
        6600000    13200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39618e+03    2.65060e+04    1.81680e+04    1.63398e+03   -4.20137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01345e+03    1.55963e+05    6.12619e+05   -3.51668e+04   -4.51932e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49253e+04   -3.70146e+06    7.23384e+05   -2.97807e+06   -1.85526e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10125e+02   -2.05897e+02   -9.88556e+00    4.36542e-06


DD  step 6604999  vol min/aver 0.654  load imb.: force  4.7%  pme mesh/force 0.616
           Step           Time
        6605000    13210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34351e+03    2.67911e+04    1.83403e+04    1.66798e+03   -4.23292e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14081e+03    1.56391e+05    6.15617e+05   -3.52197e+04   -4.52394e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47057e+04   -3.70240e+06    7.22854e+05   -2.97955e+06   -1.85438e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09897e+02   -2.06516e+02    6.07091e+01    4.53147e-06


DD  step 6609999  vol min/aver 0.663  load imb.: force  3.8%  pme mesh/force 0.615
           Step           Time
        6610000    13220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25275e+03    2.66485e+04    1.82833e+04    1.68611e+03   -4.22584e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14021e+03    1.56073e+05    6.12713e+05   -3.51476e+04   -4.51790e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49657e+04   -3.69951e+06    7.22134e+05   -2.97738e+06   -1.85354e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09589e+02   -2.05672e+02   -4.76028e-01    4.54565e-06


DD  step 6614999  vol min/aver 0.669  load imb.: force  3.5%  pme mesh/force 0.618
           Step           Time
        6615000    13230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75569e+03    2.61567e+04    1.80680e+04    1.62551e+03   -4.15662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14175e+03    1.56052e+05    6.11612e+05   -3.51707e+04   -4.51684e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48991e+04   -3.69986e+06    7.22288e+05   -2.97757e+06   -1.85274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09655e+02   -2.05943e+02   -2.39803e+00    4.50730e-06


DD  step 6619999  vol min/aver 0.686  load imb.: force  4.9%  pme mesh/force 0.644
           Step           Time
        6620000    13240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48302e+03    2.65932e+04    1.81548e+04    1.54968e+03   -4.11078e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07192e+03    1.55576e+05    6.10299e+05   -3.50843e+04   -4.51475e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50075e+04   -3.69921e+06    7.20468e+05   -2.97874e+06   -1.85186e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08874e+02   -2.04933e+02   -7.74698e+01    4.57366e-06


DD  step 6624999  vol min/aver 0.674  load imb.: force  4.2%  pme mesh/force 0.629
           Step           Time
        6625000    13250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61975e+03    2.64841e+04    1.82650e+04    1.66616e+03   -4.29336e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15436e+03    1.56030e+05    6.12958e+05   -3.51400e+04   -4.51636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49757e+04   -3.69764e+06    7.23753e+05   -2.97389e+06   -1.85104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10283e+02   -2.05584e+02    5.03974e+01    4.45430e-06


DD  step 6629999  vol min/aver 0.678  load imb.: force  4.2%  pme mesh/force 0.618
           Step           Time
        6630000    13260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.93496e+03    2.66608e+04    1.83633e+04    1.70092e+03   -4.19204e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20999e+03    1.56473e+05    6.07703e+05   -3.52086e+04   -4.50859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49272e+04   -3.69402e+06    7.25684e+05   -2.96833e+06   -1.85016e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11111e+02   -2.06386e+02   -2.31900e+01    4.54727e-06


DD  step 6634999  vol min/aver 0.691  load imb.: force  3.3%  pme mesh/force 0.620
           Step           Time
        6635000    13270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66224e+03    2.68083e+04    1.79930e+04    1.56490e+03   -4.02978e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02393e+03    1.55705e+05    6.12270e+05   -3.52384e+04   -4.51959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50391e+04   -3.70179e+06    7.23069e+05   -2.97872e+06   -1.84933e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09990e+02   -2.06735e+02    1.75436e+01    4.53735e-06


DD  step 6639999  vol min/aver 0.634  load imb.: force  3.5%  pme mesh/force 0.602
           Step           Time
        6640000    13280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66828e+03    2.63703e+04    1.81094e+04    1.74331e+03   -4.20890e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16391e+03    1.55901e+05    6.16212e+05   -3.51934e+04   -4.52279e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49228e+04   -3.70110e+06    7.24834e+05   -2.97627e+06   -1.84848e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10746e+02   -2.06209e+02    7.26597e+01    4.49842e-06


DD  step 6644999  vol min/aver 0.671  load imb.: force  4.4%  pme mesh/force 0.604
           Step           Time
        6645000    13290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.91486e+03    2.67959e+04    1.81210e+04    1.52812e+03   -4.15694e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02546e+03    1.54931e+05    6.16362e+05   -3.51788e+04   -4.52283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50898e+04   -3.70140e+06    7.21236e+05   -2.98017e+06   -1.84759e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09204e+02   -2.06037e+02    5.42200e+01    4.54162e-06


DD  step 6649999  vol min/aver 0.646  load imb.: force  3.5%  pme mesh/force 0.613
           Step           Time
        6650000    13300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54206e+03    2.66300e+04    1.81833e+04    1.58848e+03   -4.19863e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19044e+03    1.55723e+05    6.13757e+05   -3.51851e+04   -4.51968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49661e+04   -3.70048e+06    7.21762e+05   -2.97872e+06   -1.84676e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09429e+02   -2.06111e+02    5.06694e+01    4.42905e-06


DD  step 6654999  vol min/aver 0.658  load imb.: force  4.0%  pme mesh/force 0.619
           Step           Time
        6655000    13310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54191e+03    2.70469e+04    1.80921e+04    1.72289e+03   -4.15736e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13332e+03    1.56237e+05    6.11767e+05   -3.51622e+04   -4.51580e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51003e+04   -3.69748e+06    7.24805e+05   -2.97267e+06   -1.84592e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10734e+02   -2.05844e+02    1.13412e+01    4.50913e-06


DD  step 6659999  vol min/aver 0.628  load imb.: force  3.8%  pme mesh/force 0.620
           Step           Time
        6660000    13320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52572e+03    2.64985e+04    1.80412e+04    1.61075e+03   -4.17583e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13316e+03    1.55719e+05    6.08843e+05   -3.51427e+04   -4.51186e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48673e+04   -3.69794e+06    7.23590e+05   -2.97435e+06   -1.84512e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10213e+02   -2.05615e+02   -6.00526e+01    4.45140e-06


DD  step 6664999  vol min/aver 0.703  load imb.: force  4.6%  pme mesh/force 0.641
           Step           Time
        6665000    13330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38346e+03    2.63780e+04    1.82674e+04    1.64701e+03   -4.19383e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16439e+03    1.55847e+05    6.12035e+05   -3.52119e+04   -4.52121e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47533e+04   -3.70414e+06    7.25351e+05   -2.97879e+06   -1.84427e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10968e+02   -2.06425e+02    1.96035e+01    4.40084e-06


DD  step 6669999  vol min/aver 0.672  load imb.: force  4.2%  pme mesh/force 0.632
           Step           Time
        6670000    13340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64654e+03    2.67344e+04    1.79854e+04    1.50352e+03   -4.10435e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03646e+03    1.55867e+05    6.08279e+05   -3.51474e+04   -4.51055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49408e+04   -3.69681e+06    7.23727e+05   -2.97308e+06   -1.84342e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10272e+02   -2.05670e+02   -5.29445e+01    4.47498e-06


DD  step 6674999  vol min/aver 0.667  load imb.: force  4.5%  pme mesh/force 0.611
           Step           Time
        6675000    13350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65507e+03    2.65603e+04    1.81104e+04    1.64258e+03   -4.22265e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00590e+03    1.55936e+05    6.11810e+05   -3.51816e+04   -4.51871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51022e+04   -3.70129e+06    7.23259e+05   -2.97803e+06   -1.84257e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10071e+02   -2.06070e+02   -3.73889e+00    4.38463e-06


DD  step 6679999  vol min/aver 0.668  load imb.: force  3.8%  pme mesh/force 0.617
           Step           Time
        6680000    13360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62933e+03    2.63456e+04    1.78797e+04    1.56888e+03   -4.23221e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98483e+03    1.55708e+05    6.13479e+05   -3.51885e+04   -4.51982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48752e+04   -3.70177e+06    7.23285e+05   -2.97848e+06   -1.84176e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10082e+02   -2.06151e+02    1.30269e+01    4.43260e-06


DD  step 6684999  vol min/aver 0.675  load imb.: force  4.7%  pme mesh/force 0.626
           Step           Time
        6685000    13370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44981e+03    2.63685e+04    1.81028e+04    1.57643e+03   -4.26420e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28616e+03    1.56060e+05    6.10175e+05   -3.51154e+04   -4.51381e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49926e+04   -3.69817e+06    7.23162e+05   -2.97501e+06   -1.84092e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10030e+02   -2.05297e+02    3.40501e+00    4.45442e-06

Writing checkpoint, step 6687250 at Tue Jan 31 15:40:39 2023



DD  step 6689999  vol min/aver 0.641  load imb.: force  3.9%  pme mesh/force 0.607
           Step           Time
        6690000    13380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.80161e+03    2.63920e+04    1.83037e+04    1.60420e+03   -4.14764e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02984e+03    1.55805e+05    6.15953e+05   -3.52071e+04   -4.52416e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49007e+04   -3.70272e+06    7.25153e+05   -2.97757e+06   -1.84005e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10883e+02   -2.06368e+02    5.23187e+01    4.51296e-06


DD  step 6694999  vol min/aver 0.652  load imb.: force  3.8%  pme mesh/force 0.612
           Step           Time
        6695000    13390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46220e+03    2.63582e+04    1.82663e+04    1.57796e+03   -4.07254e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17795e+03    1.56301e+05    6.13162e+05   -3.51642e+04   -4.51711e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48206e+04   -3.69822e+06    7.22119e+05   -2.97611e+06   -1.83918e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09582e+02   -2.05867e+02    1.79311e+01    4.37259e-06


DD  step 6699999  vol min/aver 0.680  load imb.: force  4.0%  pme mesh/force 0.638
           Step           Time
        6700000    13400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77380e+03    2.63880e+04    1.81022e+04    1.60620e+03   -4.12136e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13625e+03    1.55374e+05    6.12618e+05   -3.51318e+04   -4.51788e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50790e+04   -3.70006e+06    7.24433e+05   -2.97562e+06   -1.83838e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10574e+02   -2.05488e+02    7.03140e-01    4.53489e-06


DD  step 6704999  vol min/aver 0.634  load imb.: force  3.6%  pme mesh/force 0.616
           Step           Time
        6705000    13410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74406e+03    2.66950e+04    1.79693e+04    1.63190e+03   -4.11673e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11821e+03    1.55860e+05    6.12343e+05   -3.52121e+04   -4.51882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47855e+04   -3.70101e+06    7.23907e+05   -2.97710e+06   -1.83749e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10349e+02   -2.06427e+02    2.35315e+01    4.48478e-06


DD  step 6709999  vol min/aver 0.692  load imb.: force  3.5%  pme mesh/force 0.617
           Step           Time
        6710000    13420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43971e+03    2.62455e+04    1.79136e+04    1.56452e+03   -4.07535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23553e+03    1.56094e+05    6.11784e+05   -3.51347e+04   -4.51888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48220e+04   -3.70199e+06    7.22950e+05   -2.97904e+06   -1.83668e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09939e+02   -2.05522e+02   -1.51729e+01    4.39999e-06


DD  step 6714999  vol min/aver 0.659  load imb.: force  3.8%  pme mesh/force 0.628
           Step           Time
        6715000    13430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54713e+03    2.63838e+04    1.82990e+04    1.65418e+03   -4.18988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26579e+03    1.55853e+05    6.15586e+05   -3.52445e+04   -4.52319e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48264e+04   -3.70221e+06    7.20484e+05   -2.98173e+06   -1.83573e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08881e+02   -2.06807e+02    1.06029e+02    4.42525e-06


DD  step 6719999  vol min/aver 0.672  load imb.: force  4.0%  pme mesh/force 0.609
           Step           Time
        6720000    13440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29494e+03    2.66755e+04    1.80766e+04    1.65391e+03   -4.18804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18321e+03    1.56423e+05    6.12483e+05   -3.51836e+04   -4.51825e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49556e+04   -3.69987e+06    7.22970e+05   -2.97690e+06   -1.83490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09947e+02   -2.06094e+02    4.35876e+01    4.46692e-06


DD  step 6724999  vol min/aver 0.666  load imb.: force  4.9%  pme mesh/force 0.613
           Step           Time
        6725000    13450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63130e+03    2.65555e+04    1.82556e+04    1.62850e+03   -4.20800e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19253e+03    1.55725e+05    6.14321e+05   -3.52234e+04   -4.52133e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47051e+04   -3.70174e+06    7.21591e+05   -2.98015e+06   -1.83407e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09356e+02   -2.06559e+02    3.21560e+01    4.50414e-06


DD  step 6729999  vol min/aver 0.662  load imb.: force  3.8%  pme mesh/force 0.612
           Step           Time
        6730000    13460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46649e+03    2.65189e+04    1.81370e+04    1.64572e+03   -4.09460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19304e+03    1.55908e+05    6.12214e+05   -3.51514e+04   -4.52054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49815e+04   -3.70272e+06    7.23327e+05   -2.97939e+06   -1.83323e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10100e+02   -2.05717e+02   -4.23759e+01    4.53175e-06


DD  step 6734999  vol min/aver 0.643  load imb.: force  4.8%  pme mesh/force 0.623
           Step           Time
        6735000    13470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75884e+03    2.67965e+04    1.81188e+04    1.55610e+03   -4.06365e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02995e+03    1.55315e+05    6.10361e+05   -3.51774e+04   -4.51506e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51078e+04   -3.69925e+06    7.21974e+05   -2.97728e+06   -1.83237e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09520e+02   -2.06021e+02   -4.70982e+01    4.57564e-06


DD  step 6739999  vol min/aver 0.666  load imb.: force  5.8%  pme mesh/force 0.642
           Step           Time
        6740000    13480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.81296e+03    2.62692e+04    1.81867e+04    1.61156e+03   -4.22252e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10550e+03    1.55644e+05    6.11858e+05   -3.50992e+04   -4.51665e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48522e+04   -3.69963e+06    7.23337e+05   -2.97629e+06   -1.83160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10104e+02   -2.05107e+02   -5.83690e+01    4.45459e-06


DD  step 6744999  vol min/aver 0.668  load imb.: force  3.2%  pme mesh/force 0.614
           Step           Time
        6745000    13490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.82292e+03    2.71049e+04    1.82723e+04    1.65830e+03   -4.25439e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13988e+03    1.55311e+05    6.14799e+05   -3.51888e+04   -4.51969e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50979e+04   -3.69893e+06    7.25170e+05   -2.97376e+06   -1.83074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10890e+02   -2.06155e+02    4.20832e+01    4.40858e-06


DD  step 6749999  vol min/aver 0.654  load imb.: force  4.2%  pme mesh/force 0.610
           Step           Time
        6750000    13500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56057e+03    2.63557e+04    1.80933e+04    1.60311e+03   -4.09456e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22571e+03    1.56220e+05    6.11450e+05   -3.51654e+04   -4.51691e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50227e+04   -3.69964e+06    7.21938e+05   -2.97770e+06   -1.82987e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09505e+02   -2.05880e+02   -4.00917e+01    4.45981e-06


DD  step 6754999  vol min/aver 0.656  load imb.: force  3.6%  pme mesh/force 0.632
           Step           Time
        6755000    13510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39683e+03    2.69605e+04    1.81301e+04    1.51897e+03   -4.19830e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27701e+03    1.56215e+05    6.10861e+05   -3.51683e+04   -4.51371e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48569e+04   -3.69686e+06    7.24159e+05   -2.97270e+06   -1.82901e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10457e+02   -2.05914e+02    1.71201e+01    4.38663e-06


DD  step 6759999  vol min/aver 0.662  load imb.: force  4.4%  pme mesh/force 0.616
           Step           Time
        6760000    13520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.00217e+04    2.70227e+04    1.82710e+04    1.63200e+03   -4.24567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22174e+03    1.55128e+05    6.07100e+05   -3.50796e+04   -4.50958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48033e+04   -3.69670e+06    7.24200e+05   -2.97250e+06   -1.82813e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10474e+02   -2.04878e+02   -1.07327e+02    4.44333e-06


DD  step 6764999  vol min/aver 0.665  load imb.: force  3.3%  pme mesh/force 0.612
           Step           Time
        6765000    13530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42095e+03    2.63300e+04    1.82250e+04    1.60475e+03   -4.22906e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06555e+03    1.55940e+05    6.11252e+05   -3.51434e+04   -4.51980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47551e+04   -3.70358e+06    7.21065e+05   -2.98252e+06   -1.82734e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09130e+02   -2.05623e+02   -4.03545e+01    4.34559e-06


DD  step 6769999  vol min/aver 0.666  load imb.: force  3.9%  pme mesh/force 0.610
           Step           Time
        6770000    13540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56806e+03    2.65895e+04    1.80972e+04    1.55812e+03   -4.12063e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11659e+03    1.55447e+05    6.12143e+05   -3.51182e+04   -4.51535e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50518e+04   -3.69801e+06    7.20934e+05   -2.97708e+06   -1.82647e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09074e+02   -2.05329e+02   -4.59706e+01    4.49328e-06


DD  step 6774999  vol min/aver 0.660  load imb.: force  5.7%  pme mesh/force 0.639
           Step           Time
        6775000    13550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34802e+03    2.63474e+04    1.81368e+04    1.67788e+03   -4.18593e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11324e+03    1.55634e+05    6.12790e+05   -3.51829e+04   -4.52034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50008e+04   -3.70266e+06    7.23134e+05   -2.97953e+06   -1.82562e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10017e+02   -2.06085e+02   -2.92494e+00    4.35057e-06


DD  step 6779999  vol min/aver 0.659  load imb.: force  3.8%  pme mesh/force 0.610
           Step           Time
        6780000    13560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35601e+03    2.59407e+04    1.82582e+04    1.65749e+03   -4.15176e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16462e+03    1.56199e+05    6.14807e+05   -3.51868e+04   -4.52109e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47559e+04   -3.70129e+06    7.25272e+05   -2.97602e+06   -1.82478e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10934e+02   -2.06131e+02    4.04305e+01    4.58644e-06


DD  step 6784999  vol min/aver 0.639  load imb.: force  3.6%  pme mesh/force 0.609
           Step           Time
        6785000    13570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.00605e+03    2.65892e+04    1.81599e+04    1.59464e+03   -4.22801e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09278e+03    1.55729e+05    6.14467e+05   -3.52092e+04   -4.52154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48145e+04   -3.70252e+06    7.20984e+05   -2.98154e+06   -1.82389e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09096e+02   -2.06393e+02    6.09708e+01    4.45433e-06


DD  step 6789999  vol min/aver 0.637  load imb.: force  4.7%  pme mesh/force 0.636
           Step           Time
        6790000    13580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60276e+03    2.69727e+04    1.81904e+04    1.65648e+03   -4.17542e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06199e+03    1.55080e+05    6.10041e+05   -3.51199e+04   -4.51574e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47565e+04   -3.70067e+06    7.26025e+05   -2.97465e+06   -1.82303e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11257e+02   -2.05349e+02   -6.33276e+01    4.46074e-06


DD  step 6794999  vol min/aver 0.643  load imb.: force  4.0%  pme mesh/force 0.608
           Step           Time
        6795000    13590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61439e+03    2.65871e+04    1.80632e+04    1.66620e+03   -4.28170e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12976e+03    1.55352e+05    6.09702e+05   -3.51386e+04   -4.51243e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51145e+04   -3.69762e+06    7.25336e+05   -2.97229e+06   -1.82220e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10961e+02   -2.05567e+02   -3.54835e+01    4.46455e-06


DD  step 6799999  vol min/aver 0.643  load imb.: force  3.9%  pme mesh/force 0.603
           Step           Time
        6800000    13600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65464e+03    2.67904e+04    1.77831e+04    1.59041e+03   -4.08433e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11590e+03    1.55545e+05    6.16403e+05   -3.51939e+04   -4.52290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51533e+04   -3.70114e+06    7.25115e+05   -2.97602e+06   -1.82128e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10867e+02   -2.06214e+02    7.09696e+01    4.52648e-06


DD  step 6804999  vol min/aver 0.645  load imb.: force  4.5%  pme mesh/force 0.622
           Step           Time
        6805000    13610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63909e+03    2.72094e+04    1.79504e+04    1.61950e+03   -4.12338e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04168e+03    1.55643e+05    6.14266e+05   -3.51945e+04   -4.52035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48044e+04   -3.70050e+06    7.24648e+05   -2.97585e+06   -1.82040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10666e+02   -2.06221e+02    3.43228e+01    4.40352e-06


DD  step 6809999  vol min/aver 0.639  load imb.: force  3.8%  pme mesh/force 0.610
           Step           Time
        6810000    13620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69263e+03    2.68099e+04    1.78798e+04    1.60548e+03   -4.14135e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89977e+03    1.55686e+05    6.17482e+05   -3.51518e+04   -4.52412e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47286e+04   -3.70163e+06    7.24481e+05   -2.97715e+06   -1.81955e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10595e+02   -2.05721e+02    3.86188e+01    4.45904e-06


DD  step 6814999  vol min/aver 0.629  load imb.: force  4.3%  pme mesh/force 0.640
           Step           Time
        6815000    13630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.94585e+03    2.69061e+04    1.78802e+04    1.61572e+03   -4.15684e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98504e+03    1.56051e+05    6.12013e+05   -3.51745e+04   -4.51996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49147e+04   -3.70198e+06    7.22898e+05   -2.97908e+06   -1.81866e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09916e+02   -2.05987e+02   -3.76153e+01    4.47448e-06


DD  step 6819999  vol min/aver 0.647  load imb.: force  3.6%  pme mesh/force 0.610
           Step           Time
        6820000    13640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65850e+03    2.65353e+04    1.80051e+04    1.64757e+03   -4.20705e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21148e+03    1.55985e+05    6.06188e+05   -3.51703e+04   -4.51292e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49016e+04   -3.70116e+06    7.24711e+05   -2.97645e+06   -1.81789e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10694e+02   -2.05938e+02   -6.99486e+01    4.55868e-06


DD  step 6824999  vol min/aver 0.638  load imb.: force  3.7%  pme mesh/force 0.610
           Step           Time
        6825000    13650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44848e+03    2.66914e+04    1.80326e+04    1.63190e+03   -4.23262e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01057e+03    1.55487e+05    6.14199e+05   -3.51195e+04   -4.52007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51375e+04   -3.70079e+06    7.19744e+05   -2.98104e+06   -1.81699e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08564e+02   -2.05345e+02    5.58493e+00    4.33516e-06


DD  step 6829999  vol min/aver 0.656  load imb.: force  3.9%  pme mesh/force 0.632
           Step           Time
        6830000    13660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58423e+03    2.70218e+04    1.81504e+04    1.68958e+03   -4.16940e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12215e+03    1.55431e+05    6.08260e+05   -3.51855e+04   -4.51146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51427e+04   -3.69742e+06    7.24650e+05   -2.97277e+06   -1.81612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10667e+02   -2.06116e+02   -6.63377e+01    4.58327e-06


DD  step 6834999  vol min/aver 0.648  load imb.: force  4.4%  pme mesh/force 0.649
           Step           Time
        6835000    13670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66920e+03    2.64658e+04    1.81515e+04    1.60065e+03   -4.26314e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21128e+03    1.55913e+05    6.17750e+05   -3.52113e+04   -4.52536e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46750e+04   -3.70240e+06    7.23552e+05   -2.97885e+06   -1.81522e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10197e+02   -2.06418e+02    9.41720e+01    4.40161e-06


DD  step 6839999  vol min/aver 0.640  load imb.: force  4.1%  pme mesh/force 0.633
           Step           Time
        6840000    13680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77880e+03    2.65323e+04    1.82287e+04    1.63551e+03   -4.17152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10939e+03    1.55355e+05    6.13088e+05   -3.51478e+04   -4.51745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47764e+04   -3.69927e+06    7.22937e+05   -2.97633e+06   -1.81441e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09933e+02   -2.05674e+02    1.89769e+01    4.42462e-06


DD  step 6844999  vol min/aver 0.669  load imb.: force  4.5%  pme mesh/force 0.625
           Step           Time
        6845000    13690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12904e+03    2.64427e+04    1.81948e+04    1.55269e+03   -4.14312e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15843e+03    1.56436e+05    6.15125e+05   -3.51973e+04   -4.52200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49199e+04   -3.70138e+06    7.23421e+05   -2.97796e+06   -1.81353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10140e+02   -2.06254e+02    6.44567e+01    4.33583e-06


DD  step 6849999  vol min/aver 0.649  load imb.: force  4.2%  pme mesh/force 0.621
           Step           Time
        6850000    13700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45441e+03    2.66563e+04    1.83411e+04    1.60049e+03   -4.13148e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09128e+03    1.55762e+05    6.10609e+05   -3.51437e+04   -4.51650e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48271e+04   -3.70044e+06    7.22217e+05   -2.97822e+06   -1.81265e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09624e+02   -2.05627e+02   -5.04751e+01    4.38759e-06


DD  step 6854999  vol min/aver 0.617  load imb.: force  4.9%  pme mesh/force 0.641
           Step           Time
        6855000    13710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57053e+03    2.67832e+04    1.81082e+04    1.59578e+03   -4.06923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19194e+03    1.55615e+05    6.13740e+05   -3.51931e+04   -4.52180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48785e+04   -3.70257e+06    7.23367e+05   -2.97921e+06   -1.81178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10117e+02   -2.06205e+02    2.89832e+01    4.58632e-06


DD  step 6859999  vol min/aver 0.646  load imb.: force  4.5%  pme mesh/force 0.646
           Step           Time
        6860000    13720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71639e+03    2.66910e+04    1.81200e+04    1.70463e+03   -4.14366e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02473e+03    1.55540e+05    6.09806e+05   -3.51897e+04   -4.51510e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49992e+04   -3.69983e+06    7.21798e+05   -2.97803e+06   -1.81092e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09445e+02   -2.06165e+02   -5.56004e+01    4.60434e-06


DD  step 6864999  vol min/aver 0.650  load imb.: force  4.2%  pme mesh/force 0.644
           Step           Time
        6865000    13730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53340e+03    2.71462e+04    1.81554e+04    1.63462e+03   -4.13364e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30547e+03    1.55666e+05    6.07833e+05   -3.51083e+04   -4.51055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48135e+04   -3.69670e+06    7.23109e+05   -2.97359e+06   -1.81009e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10007e+02   -2.05213e+02   -7.08270e+01    4.51474e-06


DD  step 6869999  vol min/aver 0.646  load imb.: force  3.9%  pme mesh/force 0.613
           Step           Time
        6870000    13740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43915e+03    2.65128e+04    1.82019e+04    1.57309e+03   -4.16475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00491e+03    1.56129e+05    6.13409e+05   -3.51993e+04   -4.51934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50818e+04   -3.70035e+06    7.23406e+05   -2.97694e+06   -1.80928e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10134e+02   -2.06277e+02    2.18660e+01    4.55406e-06


DD  step 6874999  vol min/aver 0.657  load imb.: force  6.1%  pme mesh/force 0.633
           Step           Time
        6875000    13750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70377e+03    2.65936e+04    1.81821e+04    1.69853e+03   -4.18272e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03363e+03    1.56175e+05    6.13266e+05   -3.52339e+04   -4.51976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49352e+04   -3.70059e+06    7.22532e+05   -2.97806e+06   -1.80836e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09759e+02   -2.06682e+02    2.45554e+01    4.46787e-06


DD  step 6879999  vol min/aver 0.666  load imb.: force  3.9%  pme mesh/force 0.634
           Step           Time
        6880000    13760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74789e+03    2.67008e+04    1.81149e+04    1.64918e+03   -4.19338e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11437e+03    1.56017e+05    6.12818e+05   -3.51713e+04   -4.51999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51785e+04   -3.70102e+06    7.23896e+05   -2.97712e+06   -1.80752e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10344e+02   -2.05950e+02   -3.46508e+01    4.48039e-06


DD  step 6884999  vol min/aver 0.645  load imb.: force  4.1%  pme mesh/force 0.624
           Step           Time
        6885000    13770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63506e+03    2.64680e+04    1.82653e+04    1.70607e+03   -4.13096e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11106e+03    1.56740e+05    6.04977e+05   -3.51160e+04   -4.50951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47140e+04   -3.69814e+06    7.24803e+05   -2.97334e+06   -1.80666e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10733e+02   -2.05303e+02   -1.63181e+02    4.54092e-06


DD  step 6889999  vol min/aver 0.636  load imb.: force  3.4%  pme mesh/force 0.610
           Step           Time
        6890000    13780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71052e+03    2.63237e+04    1.81804e+04    1.57912e+03   -4.23281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04941e+03    1.56494e+05    6.14805e+05   -3.52219e+04   -4.52367e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48724e+04   -3.70311e+06    7.22447e+05   -2.98067e+06   -1.80580e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09723e+02   -2.06541e+02    3.98015e+01    4.38394e-06


DD  step 6894999  vol min/aver 0.646  load imb.: force  5.0%  pme mesh/force 0.647
           Step           Time
        6895000    13790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55104e+03    2.70401e+04    1.80849e+04    1.58778e+03   -3.95039e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10097e+03    1.56248e+05    6.13360e+05   -3.51829e+04   -4.52000e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47692e+04   -3.70039e+06    7.23218e+05   -2.97717e+06   -1.80499e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10053e+02   -2.06085e+02   -6.58051e-01    4.41177e-06


DD  step 6899999  vol min/aver 0.669  load imb.: force  3.3%  pme mesh/force 0.609
           Step           Time
        6900000    13800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31741e+03    2.64579e+04    1.81687e+04    1.65541e+03   -4.28081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29125e+03    1.55676e+05    6.10795e+05   -3.51839e+04   -4.52026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48511e+04   -3.70451e+06    7.20825e+05   -2.98368e+06   -1.80412e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09027e+02   -2.06097e+02   -5.56534e+01    4.39805e-06


DD  step 6904999  vol min/aver 0.623  load imb.: force  4.7%  pme mesh/force 0.645
           Step           Time
        6905000    13810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35273e+03    2.64261e+04    1.81176e+04    1.70875e+03   -4.07344e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14916e+03    1.55862e+05    6.10448e+05   -3.51708e+04   -4.51366e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50353e+04   -3.69780e+06    7.21567e+05   -2.97624e+06   -1.80330e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09346e+02   -2.05943e+02    2.96978e+01    4.54130e-06


DD  step 6909999  vol min/aver 0.647  load imb.: force  3.7%  pme mesh/force 0.612
           Step           Time
        6910000    13820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51378e+03    2.65605e+04    1.80202e+04    1.65447e+03   -4.14249e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08158e+03    1.55465e+05    6.11347e+05   -3.51391e+04   -4.51448e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49623e+04   -3.69816e+06    7.22282e+05   -2.97588e+06   -1.80241e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09652e+02   -2.05573e+02   -4.99657e+01    4.50211e-06


DD  step 6914999  vol min/aver 0.617  load imb.: force  4.4%  pme mesh/force 0.607
           Step           Time
        6915000    13830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45067e+03    2.66296e+04    1.81888e+04    1.65725e+03   -4.20005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11172e+03    1.55870e+05    6.09058e+05   -3.51584e+04   -4.51217e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52491e+04   -3.69732e+06    7.23868e+05   -2.97345e+06   -1.80160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10332e+02   -2.05799e+02   -8.18536e+01    4.47495e-06


DD  step 6919999  vol min/aver 0.622  load imb.: force  4.2%  pme mesh/force 0.605
           Step           Time
        6920000    13840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44662e+03    2.68062e+04    1.82220e+04    1.57166e+03   -4.27889e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08613e+03    1.56403e+05    6.13002e+05   -3.51522e+04   -4.51935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48838e+04   -3.70036e+06    7.21466e+05   -2.97890e+06   -1.80067e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09302e+02   -2.05726e+02    7.97714e-01    4.49746e-06


DD  step 6924999  vol min/aver 0.650  load imb.: force  4.7%  pme mesh/force 0.614
           Step           Time
        6925000    13850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43310e+03    2.71513e+04    1.81905e+04    1.61205e+03   -4.35968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16664e+03    1.56404e+05    6.15245e+05   -3.51678e+04   -4.51874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47328e+04   -3.69734e+06    7.24842e+05   -2.97249e+06   -1.79987e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10749e+02   -2.05909e+02    9.82939e+01    4.65793e-06

Writing checkpoint, step 6926300 at Tue Jan 31 15:55:39 2023



DD  step 6929999  vol min/aver 0.652  load imb.: force  4.6%  pme mesh/force 0.618
           Step           Time
        6930000    13860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59385e+03    2.65884e+04    1.84045e+04    1.64168e+03   -4.33894e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06510e+03    1.56008e+05    6.12178e+05   -3.51789e+04   -4.51451e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49564e+04   -3.69659e+06    7.25024e+05   -2.97157e+06   -1.79902e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10828e+02   -2.06038e+02    3.44594e+01    4.52651e-06


DD  step 6934999  vol min/aver 0.632  load imb.: force  4.2%  pme mesh/force 0.618
           Step           Time
        6935000    13870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59921e+03    2.65524e+04    1.83071e+04    1.62764e+03   -4.22756e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04803e+03    1.56037e+05    6.13552e+05   -3.52055e+04   -4.51920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48997e+04   -3.70001e+06    7.20371e+05   -2.97964e+06   -1.79810e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08833e+02   -2.06350e+02   -8.38100e+00    4.38559e-06


DD  step 6939999  vol min/aver 0.635  load imb.: force  6.0%  pme mesh/force 0.651
           Step           Time
        6940000    13880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40851e+03    2.64866e+04    1.81211e+04    1.58320e+03   -4.15871e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25453e+03    1.56041e+05    6.13477e+05   -3.51922e+04   -4.52106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49889e+04   -3.70205e+06    7.21174e+05   -2.98087e+06   -1.79725e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09177e+02   -2.06194e+02    5.88474e+01    4.50852e-06


DD  step 6944999  vol min/aver 0.641  load imb.: force  3.2%  pme mesh/force 0.611
           Step           Time
        6945000    13890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30668e+03    2.65754e+04    1.81706e+04    1.55899e+03   -4.19396e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07809e+03    1.56457e+05    6.10212e+05   -3.52065e+04   -4.51870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46662e+04   -3.70307e+06    7.24072e+05   -2.97900e+06   -1.79646e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10419e+02   -2.06361e+02   -8.01727e+01    4.60991e-06


DD  step 6949999  vol min/aver 0.646  load imb.: force  4.7%  pme mesh/force 0.625
           Step           Time
        6950000    13900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.81865e+03    2.68070e+04    1.82800e+04    1.54680e+03   -4.14137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04719e+03    1.56138e+05    6.11331e+05   -3.51362e+04   -4.51437e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50610e+04   -3.69662e+06    7.22503e+05   -2.97411e+06   -1.79559e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09747e+02   -2.05539e+02   -2.05870e+01    4.44523e-06


DD  step 6954999  vol min/aver 0.656  load imb.: force  4.1%  pme mesh/force 0.604
           Step           Time
        6955000    13910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41553e+03    2.70027e+04    1.81859e+04    1.55820e+03   -4.30107e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13171e+03    1.56725e+05    6.10540e+05   -3.51681e+04   -4.51732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51050e+04   -3.70013e+06    7.24903e+05   -2.97522e+06   -1.79473e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10776e+02   -2.05912e+02   -5.81680e+01    4.48583e-06


DD  step 6959999  vol min/aver 0.624  load imb.: force  6.2%  pme mesh/force 0.647
           Step           Time
        6960000    13920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57246e+03    2.61020e+04    1.79448e+04    1.55584e+03   -4.06512e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21389e+03    1.55969e+05    6.17179e+05   -3.51783e+04   -4.52567e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49133e+04   -3.70346e+06    7.19665e+05   -2.98379e+06   -1.79390e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08530e+02   -2.06031e+02    5.13873e+01    4.43858e-06


DD  step 6964999  vol min/aver 0.620  load imb.: force  3.8%  pme mesh/force 0.610
           Step           Time
        6965000    13930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46191e+03    2.67088e+04    1.81451e+04    1.56766e+03   -4.24139e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03705e+03    1.56263e+05    6.11379e+05   -3.51733e+04   -4.51597e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51893e+04   -3.69863e+06    7.21778e+05   -2.97685e+06   -1.79310e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09436e+02   -2.05973e+02   -5.62704e+00    4.54596e-06


DD  step 6969999  vol min/aver 0.635  load imb.: force  6.8%  pme mesh/force 0.680
           Step           Time
        6970000    13940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44590e+03    2.65255e+04    1.82468e+04    1.53189e+03   -4.10439e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13431e+03    1.55887e+05    6.16631e+05   -3.52011e+04   -4.52306e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50037e+04   -3.70096e+06    7.23740e+05   -2.97722e+06   -1.79225e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10277e+02   -2.06298e+02    8.87086e+01    4.51672e-06


DD  step 6974999  vol min/aver 0.610  load imb.: force  3.7%  pme mesh/force 0.615
           Step           Time
        6975000    13950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58504e+03    2.60811e+04    1.80730e+04    1.60193e+03   -4.14581e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13573e+03    1.56584e+05    6.13452e+05   -3.52088e+04   -4.52319e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48201e+04   -3.70421e+06    7.24559e+05   -2.97965e+06   -1.79140e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10628e+02   -2.06389e+02   -1.24346e+01    4.49621e-06


DD  step 6979999  vol min/aver 0.604  load imb.: force  3.6%  pme mesh/force 0.608
           Step           Time
        6980000    13960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62277e+03    2.64965e+04    1.80797e+04    1.59423e+03   -4.25261e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12844e+03    1.56041e+05    6.10307e+05   -3.51913e+04   -4.51485e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.53317e+04   -3.69870e+06    7.20142e+05   -2.97855e+06   -1.79054e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08734e+02   -2.06183e+02   -4.02934e+01    4.49816e-06


DD  step 6984999  vol min/aver 0.651  load imb.: force  3.8%  pme mesh/force 0.616
           Step           Time
        6985000    13970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35926e+03    2.62882e+04    1.82487e+04    1.61300e+03   -4.29792e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17671e+03    1.56556e+05    6.12322e+05   -3.51590e+04   -4.51627e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48445e+04   -3.69832e+06    7.22436e+05   -2.97589e+06   -1.78971e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09718e+02   -2.05806e+02    1.54752e+01    4.51719e-06


DD  step 6989999  vol min/aver 0.648  load imb.: force  5.7%  pme mesh/force 0.648
           Step           Time
        6990000    13980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.93446e+03    2.64413e+04    1.82187e+04    1.68250e+03   -4.01321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10648e+03    1.55562e+05    6.09907e+05   -3.51517e+04   -4.51227e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48430e+04   -3.69674e+06    7.23205e+05   -2.97354e+06   -1.78882e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10048e+02   -2.05720e+02   -6.42606e+01    4.48881e-06


DD  step 6994999  vol min/aver 0.653  load imb.: force  3.9%  pme mesh/force 0.630
           Step           Time
        6995000    13990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76662e+03    2.64086e+04    1.81910e+04    1.64938e+03   -4.19660e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04505e+03    1.56107e+05    6.12194e+05   -3.51820e+04   -4.51731e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49988e+04   -3.69932e+06    7.22528e+05   -2.97680e+06   -1.78792e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09757e+02   -2.06075e+02   -8.19625e+01    4.48625e-06


DD  step 6999999  vol min/aver 0.648  load imb.: force  2.8%  pme mesh/force 0.605
           Step           Time
        7000000    14000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77202e+03    2.64856e+04    1.82331e+04    1.63498e+03   -4.18713e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10128e+03    1.56446e+05    6.13528e+05   -3.51527e+04   -4.51839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49572e+04   -3.69858e+06    7.22796e+05   -2.97578e+06   -1.78711e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09872e+02   -2.05732e+02    3.14028e+01    4.44849e-06


DD  step 7004999  vol min/aver 0.651  load imb.: force  4.1%  pme mesh/force 0.642
           Step           Time
        7005000    14010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32134e+03    2.67856e+04    1.83519e+04    1.65604e+03   -4.18860e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13863e+03    1.56728e+05    6.13456e+05   -3.51811e+04   -4.51726e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49192e+04   -3.69727e+06    7.23938e+05   -2.97333e+06   -1.78625e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10362e+02   -2.06064e+02    5.75649e+01    4.37070e-06


DD  step 7009999  vol min/aver 0.679  load imb.: force  4.1%  pme mesh/force 0.612
           Step           Time
        7010000    14020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62210e+03    2.63667e+04    1.82780e+04    1.54080e+03   -4.08065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18071e+03    1.56166e+05    6.11382e+05   -3.51729e+04   -4.51580e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49194e+04   -3.69859e+06    7.23537e+05   -2.97506e+06   -1.78543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10190e+02   -2.05968e+02   -3.84532e+00    4.45806e-06


DD  step 7014999  vol min/aver 0.667  load imb.: force  4.3%  pme mesh/force 0.642
           Step           Time
        7015000    14030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32929e+03    2.59685e+04    1.80352e+04    1.58667e+03   -3.97504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21290e+03    1.56308e+05    6.12821e+05   -3.52837e+04   -4.52210e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48163e+04   -3.70428e+06    7.22369e+05   -2.98191e+06   -1.78456e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09690e+02   -2.07266e+02    2.51604e+01    4.58987e-06


DD  step 7019999  vol min/aver 0.647  load imb.: force  4.0%  pme mesh/force 0.620
           Step           Time
        7020000    14040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44036e+03    2.67892e+04    1.82569e+04    1.59002e+03   -4.12828e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15008e+03    1.55741e+05    6.13223e+05   -3.52233e+04   -4.52161e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49035e+04   -3.70287e+06    7.24317e+05   -2.97855e+06   -1.78372e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10525e+02   -2.06558e+02    1.65160e+01    4.38520e-06


DD  step 7024999  vol min/aver 0.663  load imb.: force  5.1%  pme mesh/force 0.638
           Step           Time
        7025000    14050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.00256e+04    2.64515e+04    1.79969e+04    1.57679e+03   -4.17484e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10885e+03    1.55892e+05    6.13056e+05   -3.51592e+04   -4.51767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50331e+04   -3.69887e+06    7.22535e+05   -2.97633e+06   -1.78291e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09761e+02   -2.05808e+02    2.91861e+01    4.62941e-06


DD  step 7029999  vol min/aver 0.664  load imb.: force  3.5%  pme mesh/force 0.614
           Step           Time
        7030000    14060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77046e+03    2.63368e+04    1.82873e+04    1.68067e+03   -4.19282e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01349e+03    1.56171e+05    6.15687e+05   -3.51774e+04   -4.52371e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51592e+04   -3.70198e+06    7.21361e+05   -2.98062e+06   -1.78203e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09257e+02   -2.06020e+02    3.14854e+01    4.47300e-06


DD  step 7034999  vol min/aver 0.650  load imb.: force  3.4%  pme mesh/force 0.615
           Step           Time
        7035000    14070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55873e+03    2.63751e+04    1.82119e+04    1.64995e+03   -4.08637e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21968e+03    1.56347e+05    6.11307e+05   -3.52010e+04   -4.51675e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46807e+04   -3.69968e+06    7.24110e+05   -2.97557e+06   -1.78121e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10436e+02   -2.06297e+02    1.72882e+01    4.54216e-06


DD  step 7039999  vol min/aver 0.656  load imb.: force  4.3%  pme mesh/force 0.623
           Step           Time
        7040000    14080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60234e+03    2.66416e+04    1.81585e+04    1.47964e+03   -4.28941e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24818e+03    1.55525e+05    6.13814e+05   -3.51998e+04   -4.52058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47764e+04   -3.70182e+06    7.21955e+05   -2.97987e+06   -1.78033e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09512e+02   -2.06283e+02    4.19993e+01    4.48175e-06


DD  step 7044999  vol min/aver 0.636  load imb.: force  3.7%  pme mesh/force 0.621
           Step           Time
        7045000    14090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75570e+03    2.63774e+04    1.81412e+04    1.55252e+03   -4.28892e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12352e+03    1.55820e+05    6.12607e+05   -3.51806e+04   -4.51803e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47159e+04   -3.70041e+06    7.23296e+05   -2.97711e+06   -1.77951e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10087e+02   -2.06058e+02   -7.80151e+00    4.44611e-06


DD  step 7049999  vol min/aver 0.647  load imb.: force  3.9%  pme mesh/force 0.607
           Step           Time
        7050000    14100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34415e+03    2.63398e+04    1.83263e+04    1.68818e+03   -4.11719e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16177e+03    1.56086e+05    6.11372e+05   -3.51196e+04   -4.51782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49004e+04   -3.70083e+06    7.23188e+05   -2.97765e+06   -1.77868e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10040e+02   -2.05345e+02   -2.88823e+01    4.60202e-06


DD  step 7054999  vol min/aver 0.648  load imb.: force  5.8%  pme mesh/force 0.638
           Step           Time
        7055000    14110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65900e+03    2.68332e+04    1.79731e+04    1.58872e+03   -4.09373e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16549e+03    1.56140e+05    6.13491e+05   -3.52212e+04   -4.51832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49339e+04   -3.69885e+06    7.23103e+05   -2.97574e+06   -1.77781e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10004e+02   -2.06533e+02    2.87814e+01    4.41024e-06


DD  step 7059999  vol min/aver 0.675  load imb.: force  4.5%  pme mesh/force 0.625
           Step           Time
        7060000    14120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35426e+03    2.67472e+04    1.79921e+04    1.62339e+03   -4.30514e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11233e+03    1.56472e+05    6.11758e+05   -3.51456e+04   -4.51696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46453e+04   -3.69971e+06    7.22246e+05   -2.97746e+06   -1.77698e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09636e+02   -2.05649e+02    1.89463e+01    4.48803e-06


DD  step 7064999  vol min/aver 0.625  load imb.: force  4.2%  pme mesh/force 0.612
           Step           Time
        7065000    14130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54532e+03    2.65673e+04    1.79234e+04    1.55296e+03   -4.17560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08667e+03    1.55162e+05    6.10882e+05   -3.51572e+04   -4.51676e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48025e+04   -3.70157e+06    7.22251e+05   -2.97932e+06   -1.77614e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09639e+02   -2.05785e+02   -7.18322e+01    4.55962e-06


DD  step 7069999  vol min/aver 0.667  load imb.: force  4.0%  pme mesh/force 0.609
           Step           Time
        7070000    14140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.83105e+03    2.65635e+04    1.80337e+04    1.57714e+03   -4.16006e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28343e+03    1.56215e+05    6.10692e+05   -3.51413e+04   -4.51255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51395e+04   -3.69552e+06    7.22733e+05   -2.97279e+06   -1.77527e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09846e+02   -2.05599e+02   -7.71567e+00    4.64207e-06


DD  step 7074999  vol min/aver 0.671  load imb.: force  5.1%  pme mesh/force 0.630
           Step           Time
        7075000    14150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52838e+03    2.61508e+04    1.79244e+04    1.60256e+03   -4.15630e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18028e+03    1.56189e+05    6.15231e+05   -3.51619e+04   -4.52465e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47837e+04   -3.70437e+06    7.22724e+05   -2.98165e+06   -1.77441e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09842e+02   -2.05840e+02    2.49541e+01    4.39910e-06


DD  step 7079999  vol min/aver 0.655  load imb.: force  4.2%  pme mesh/force 0.615
           Step           Time
        7080000    14160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65957e+03    2.65796e+04    1.81852e+04    1.63656e+03   -4.16728e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18657e+03    1.55768e+05    6.11439e+05   -3.51337e+04   -4.51266e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50927e+04   -3.69542e+06    7.21840e+05   -2.97358e+06   -1.77352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09463e+02   -2.05510e+02   -1.59764e+00    4.55427e-06


DD  step 7084999  vol min/aver 0.666  load imb.: force  3.7%  pme mesh/force 0.607
           Step           Time
        7085000    14170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72851e+03    2.65346e+04    1.81407e+04    1.63135e+03   -4.19693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08823e+03    1.56535e+05    6.12182e+05   -3.51963e+04   -4.51786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49033e+04   -3.69951e+06    7.24751e+05   -2.97476e+06   -1.77267e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10711e+02   -2.06242e+02   -2.21531e+01    4.47055e-06


DD  step 7089999  vol min/aver 0.679  load imb.: force  3.8%  pme mesh/force 0.607
           Step           Time
        7090000    14180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45968e+03    2.60924e+04    1.80179e+04    1.51842e+03   -4.17150e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28520e+03    1.56707e+05    6.12082e+05   -3.51659e+04   -4.52046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48448e+04   -3.70279e+06    7.23424e+05   -2.97937e+06   -1.77185e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10142e+02   -2.05887e+02    1.57411e+01    4.53455e-06


DD  step 7094999  vol min/aver 0.656  load imb.: force  3.5%  pme mesh/force 0.647
           Step           Time
        7095000    14190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.85859e+03    2.59590e+04    1.81768e+04    1.56841e+03   -4.11835e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01020e+03    1.55913e+05    6.12988e+05   -3.52164e+04   -4.52171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49409e+04   -3.70363e+06    7.22425e+05   -2.98121e+06   -1.77092e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09713e+02   -2.06477e+02   -3.48900e+01    4.51204e-06


DD  step 7099999  vol min/aver 0.672  load imb.: force  4.2%  pme mesh/force 0.600
           Step           Time
        7100000    14200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75572e+03    2.66511e+04    1.82829e+04    1.64971e+03   -4.13833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02928e+03    1.56157e+05    6.10390e+05   -3.51671e+04   -4.51544e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47113e+04   -3.69912e+06    7.24209e+05   -2.97491e+06   -1.77015e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10478e+02   -2.05900e+02   -5.60713e+01    4.48569e-06


DD  step 7104999  vol min/aver 0.639  load imb.: force  4.0%  pme mesh/force 0.616
           Step           Time
        7105000    14210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46083e+03    2.62630e+04    1.80322e+04    1.61958e+03   -4.22852e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24078e+03    1.56077e+05    6.14860e+05   -3.52141e+04   -4.52440e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48232e+04   -3.70447e+06    7.23761e+05   -2.98070e+06   -1.76934e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10286e+02   -2.06451e+02    4.73713e+01    4.43450e-06


DD  step 7109999  vol min/aver 0.616  load imb.: force  3.8%  pme mesh/force 0.607
           Step           Time
        7110000    14220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.89984e+03    2.65486e+04    1.79573e+04    1.63815e+03   -4.24465e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07858e+03    1.55636e+05    6.12722e+05   -3.51320e+04   -4.51709e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49197e+04   -3.69907e+06    7.22968e+05   -2.97610e+06   -1.76845e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09946e+02   -2.05491e+02   -3.41310e+01    4.50802e-06


DD  step 7114999  vol min/aver 0.647  load imb.: force  3.7%  pme mesh/force 0.633
           Step           Time
        7115000    14230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57558e+03    2.70799e+04    1.81780e+04    1.54944e+03   -4.25503e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13541e+03    1.55610e+05    6.09695e+05   -3.51763e+04   -4.51519e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48216e+04   -3.69998e+06    7.25374e+05   -2.97460e+06   -1.76756e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10978e+02   -2.06008e+02   -5.51422e+01    4.42843e-06


DD  step 7119999  vol min/aver 0.655  load imb.: force  4.0%  pme mesh/force 0.615
           Step           Time
        7120000    14240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32604e+03    2.61413e+04    1.80766e+04    1.71501e+03   -4.19514e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12327e+03    1.56074e+05    6.15888e+05   -3.52830e+04   -4.52657e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47151e+04   -3.70599e+06    7.22309e+05   -2.98368e+06   -1.76674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09664e+02   -2.07258e+02    4.85103e+01    4.46012e-06


DD  step 7124999  vol min/aver 0.681  load imb.: force  4.2%  pme mesh/force 0.613
           Step           Time
        7125000    14250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78310e+03    2.63327e+04    1.81303e+04    1.67394e+03   -4.23351e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08582e+03    1.56006e+05    6.06644e+05   -3.51437e+04   -4.51017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49570e+04   -3.69794e+06    7.23883e+05   -2.97406e+06   -1.76589e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10339e+02   -2.05627e+02   -1.48589e+02    4.39046e-06


DD  step 7129999  vol min/aver 0.654  load imb.: force  3.6%  pme mesh/force 0.617
           Step           Time
        7130000    14260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76619e+03    2.66941e+04    1.80846e+04    1.55234e+03   -4.19445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01196e+03    1.56047e+05    6.16253e+05   -3.51700e+04   -4.52126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47213e+04   -3.69950e+06    7.24605e+05   -2.97489e+06   -1.76502e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10648e+02   -2.05934e+02    5.61220e+01    4.57374e-06


DD  step 7134999  vol min/aver 0.662  load imb.: force  4.5%  pme mesh/force 0.617
           Step           Time
        7135000    14270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62120e+03    2.68302e+04    1.79481e+04    1.57228e+03   -4.08686e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13841e+03    1.56038e+05    6.14322e+05   -3.51878e+04   -4.52058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47465e+04   -3.70064e+06    7.23769e+05   -2.97687e+06   -1.76420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10290e+02   -2.06143e+02    5.07859e+01    4.50064e-06


DD  step 7139999  vol min/aver 0.647  load imb.: force  3.8%  pme mesh/force 0.615
           Step           Time
        7140000    14280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55660e+03    2.67870e+04    1.80392e+04    1.69736e+03   -4.15825e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96730e+03    1.56129e+05    6.10522e+05   -3.51753e+04   -4.51834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47893e+04   -3.70219e+06    7.22383e+05   -2.97980e+06   -1.76333e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09695e+02   -2.05996e+02   -9.07040e+01    4.42884e-06


DD  step 7144999  vol min/aver 0.632  load imb.: force  4.3%  pme mesh/force 0.646
           Step           Time
        7145000    14290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70447e+03    2.67993e+04    1.81695e+04    1.55014e+03   -4.15125e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15633e+03    1.56952e+05    6.12754e+05   -3.51877e+04   -4.51597e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52627e+04   -3.69596e+06    7.21549e+05   -2.97441e+06   -1.76246e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09338e+02   -2.06142e+02    5.13126e+01    4.48278e-06


DD  step 7149999  vol min/aver 0.657  load imb.: force  3.6%  pme mesh/force 0.613
           Step           Time
        7150000    14300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47327e+03    2.67929e+04    1.83522e+04    1.53627e+03   -4.12085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11646e+03    1.56591e+05    6.12720e+05   -3.51879e+04   -4.51942e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48461e+04   -3.70030e+06    7.22924e+05   -2.97738e+06   -1.76159e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09927e+02   -2.06143e+02    1.20652e+01    4.52762e-06


DD  step 7154999  vol min/aver 0.657  load imb.: force  4.0%  pme mesh/force 0.607
           Step           Time
        7155000    14310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70617e+03    2.69186e+04    1.82799e+04    1.66691e+03   -4.18099e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03020e+03    1.55740e+05    6.08676e+05   -3.52019e+04   -4.51486e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52265e+04   -3.70000e+06    7.25642e+05   -2.97436e+06   -1.76080e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11093e+02   -2.06308e+02   -7.40356e+01    4.53255e-06


DD  step 7159999  vol min/aver 0.651  load imb.: force  3.3%  pme mesh/force 0.620
           Step           Time
        7160000    14320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38813e+03    2.63460e+04    1.80076e+04    1.68162e+03   -4.19338e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18648e+03    1.57083e+05    6.06743e+05   -3.51249e+04   -4.51168e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49178e+04   -3.69864e+06    7.24456e+05   -2.97419e+06   -1.75997e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10584e+02   -2.05407e+02   -8.35129e+01    4.46543e-06


DD  step 7164999  vol min/aver 0.661  load imb.: force  3.9%  pme mesh/force 0.657
           Step           Time
        7165000    14330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74003e+03    2.60380e+04    1.78872e+04    1.60882e+03   -4.10150e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96224e+03    1.55968e+05    6.14456e+05   -3.52081e+04   -4.52536e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46880e+04   -3.70632e+06    7.20637e+05   -2.98568e+06   -1.75911e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08947e+02   -2.06380e+02   -7.93048e+00    4.57475e-06

Writing checkpoint, step 7165700 at Tue Jan 31 16:10:39 2023



DD  step 7169999  vol min/aver 0.656  load imb.: force  5.3%  pme mesh/force 0.622
           Step           Time
        7170000    14340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70375e+03    2.63450e+04    1.83808e+04    1.64720e+03   -4.14266e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18543e+03    1.56936e+05    6.10870e+05   -3.51655e+04   -4.51642e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49134e+04   -3.69875e+06    7.23797e+05   -2.97495e+06   -1.75824e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10302e+02   -2.05882e+02   -1.47357e+01    4.54342e-06


DD  step 7174999  vol min/aver 0.653  load imb.: force  3.9%  pme mesh/force 0.603
           Step           Time
        7175000    14350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25509e+03    2.63957e+04    1.84651e+04    1.52727e+03   -4.25240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15693e+03    1.56404e+05    6.11486e+05   -3.51704e+04   -4.51694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49552e+04   -3.69972e+06    7.23148e+05   -2.97657e+06   -1.75742e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10024e+02   -2.05938e+02   -1.54946e+01    4.50689e-06


DD  step 7179999  vol min/aver 0.670  load imb.: force  4.1%  pme mesh/force 0.628
           Step           Time
        7180000    14360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57721e+03    2.65585e+04    1.81905e+04    1.66236e+03   -4.10970e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06837e+03    1.55830e+05    6.09154e+05   -3.51791e+04   -4.51497e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49083e+04   -3.70031e+06    7.21084e+05   -2.97923e+06   -1.75654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09138e+02   -2.06040e+02   -5.73264e+01    4.43034e-06


DD  step 7184999  vol min/aver 0.660  load imb.: force  3.6%  pme mesh/force 0.616
           Step           Time
        7185000    14370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63532e+03    2.66752e+04    1.81367e+04    1.57553e+03   -4.15108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15595e+03    1.55505e+05    6.11876e+05   -3.51242e+04   -4.51405e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50452e+04   -3.69672e+06    7.21035e+05   -2.97568e+06   -1.75566e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09117e+02   -2.05400e+02   -2.94197e+01    4.51889e-06


DD  step 7189999  vol min/aver 0.650  load imb.: force  4.1%  pme mesh/force 0.624
           Step           Time
        7190000    14380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43768e+03    2.65967e+04    1.83287e+04    1.66669e+03   -4.31019e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03061e+03    1.56464e+05    6.11571e+05   -3.51576e+04   -4.51736e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48564e+04   -3.69987e+06    7.21699e+05   -2.97817e+06   -1.75486e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09402e+02   -2.05789e+02   -4.42070e+01    4.56988e-06


DD  step 7194999  vol min/aver 0.642  load imb.: force  3.5%  pme mesh/force 0.616
           Step           Time
        7195000    14390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63096e+03    2.68633e+04    1.82388e+04    1.49652e+03   -4.14523e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23203e+03    1.56058e+05    6.07617e+05   -3.51995e+04   -4.51309e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48153e+04   -3.69949e+06    7.24504e+05   -2.97498e+06   -1.75397e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10605e+02   -2.06280e+02   -1.05232e+02    4.39974e-06


DD  step 7199999  vol min/aver 0.638  load imb.: force  6.4%  pme mesh/force 0.649
           Step           Time
        7200000    14400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73340e+03    2.68253e+04    1.81067e+04    1.63892e+03   -4.16355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03247e+03    1.56453e+05    6.13951e+05   -3.51247e+04   -4.51869e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52456e+04   -3.69799e+06    7.22843e+05   -2.97515e+06   -1.75308e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09893e+02   -2.05405e+02    1.04407e+01    4.51134e-06


DD  step 7204999  vol min/aver 0.655  load imb.: force  3.8%  pme mesh/force 0.616
           Step           Time
        7205000    14410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40695e+03    2.63639e+04    1.79157e+04    1.70816e+03   -4.21672e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10538e+03    1.56456e+05    6.10569e+05   -3.51586e+04   -4.51544e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47428e+04   -3.69955e+06    7.20001e+05   -2.97955e+06   -1.75229e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08674e+02   -2.05801e+02   -5.91845e+01    4.40158e-06


DD  step 7209999  vol min/aver 0.662  load imb.: force  4.3%  pme mesh/force 0.632
           Step           Time
        7210000    14420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.79438e+03    2.65747e+04    1.82359e+04    1.67813e+03   -4.10326e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07835e+03    1.55873e+05    6.14259e+05   -3.51488e+04   -4.51833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49925e+04   -3.69810e+06    7.24309e+05   -2.97379e+06   -1.75146e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10521e+02   -2.05687e+02    2.29339e+01    4.45394e-06


DD  step 7214999  vol min/aver 0.651  load imb.: force  3.5%  pme mesh/force 0.607
           Step           Time
        7215000    14430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33705e+03    2.67172e+04    1.82182e+04    1.61812e+03   -4.20618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08239e+03    1.55452e+05    6.11125e+05   -3.51304e+04   -4.51704e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46502e+04   -3.70118e+06    7.20497e+05   -2.98068e+06   -1.75054e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08887e+02   -2.05471e+02   -4.01308e+01    4.52805e-06


DD  step 7219999  vol min/aver 0.638  load imb.: force  4.1%  pme mesh/force 0.617
           Step           Time
        7220000    14440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61790e+03    2.66638e+04    1.80762e+04    1.64833e+03   -4.30265e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17451e+03    1.56707e+05    6.10447e+05   -3.51736e+04   -4.51845e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48090e+04   -3.70179e+06    7.24672e+05   -2.97711e+06   -1.74972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10677e+02   -2.05976e+02   -5.61782e+01    4.51397e-06


DD  step 7224999  vol min/aver 0.671  load imb.: force  3.7%  pme mesh/force 0.619
           Step           Time
        7225000    14450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44087e+03    2.70405e+04    1.81082e+04    1.68689e+03   -4.22574e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12570e+03    1.55874e+05    6.13572e+05   -3.51416e+04   -4.52062e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49345e+04   -3.70120e+06    7.23580e+05   -2.97762e+06   -1.74885e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10209e+02   -2.05602e+02    1.79348e+01    4.55527e-06


DD  step 7229999  vol min/aver 0.684  load imb.: force  5.0%  pme mesh/force 0.633
           Step           Time
        7230000    14460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53487e+03    2.66882e+04    1.80977e+04    1.53296e+03   -4.22339e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13702e+03    1.56369e+05    6.13483e+05   -3.51876e+04   -4.52108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47662e+04   -3.70188e+06    7.21107e+05   -2.98077e+06   -1.74796e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09148e+02   -2.06140e+02    3.28468e+01    4.42139e-06


DD  step 7234999  vol min/aver 0.644  load imb.: force  3.7%  pme mesh/force 0.612
           Step           Time
        7235000    14470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31746e+03    2.64068e+04    1.81809e+04    1.58370e+03   -4.10462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07350e+03    1.55586e+05    6.10296e+05   -3.51619e+04   -4.51453e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49392e+04   -3.69941e+06    7.24050e+05   -2.97536e+06   -1.74715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10410e+02   -2.05839e+02   -3.89263e+01    4.60083e-06


DD  step 7239999  vol min/aver 0.667  load imb.: force  5.0%  pme mesh/force 0.617
           Step           Time
        7240000    14480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73701e+03    2.63350e+04    1.82004e+04    1.62883e+03   -4.18094e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11789e+03    1.56200e+05    6.14876e+05   -3.51910e+04   -4.52163e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46850e+04   -3.70123e+06    7.25029e+05   -2.97620e+06   -1.74629e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10830e+02   -2.06181e+02    3.46113e+01    4.58053e-06


DD  step 7244999  vol min/aver 0.662  load imb.: force  3.4%  pme mesh/force 0.621
           Step           Time
        7245000    14490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50037e+03    2.66300e+04    1.80404e+04    1.59307e+03   -4.15911e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24568e+03    1.56520e+05    6.10367e+05   -3.51611e+04   -4.51610e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48503e+04   -3.69968e+06    7.22166e+05   -2.97751e+06   -1.74542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09602e+02   -2.05831e+02   -2.26710e+01    4.56293e-06


DD  step 7249999  vol min/aver 0.660  load imb.: force  3.8%  pme mesh/force 0.608
           Step           Time
        7250000    14500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59440e+03    2.61959e+04    1.80518e+04    1.58892e+03   -4.13059e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11046e+03    1.56421e+05    6.10894e+05   -3.51689e+04   -4.51745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48730e+04   -3.70102e+06    7.21306e+05   -2.97971e+06   -1.74455e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09233e+02   -2.05922e+02   -7.19633e+01    4.53349e-06


DD  step 7254999  vol min/aver 0.664  load imb.: force  5.2%  pme mesh/force 0.597
           Step           Time
        7255000    14510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61777e+03    2.68940e+04    1.80111e+04    1.63822e+03   -4.29923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21769e+03    1.55627e+05    6.13375e+05   -3.52004e+04   -4.51855e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49065e+04   -3.69976e+06    7.24063e+05   -2.97570e+06   -1.74369e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10416e+02   -2.06290e+02    6.63961e+01    4.56238e-06


DD  step 7259999  vol min/aver 0.660  load imb.: force  3.8%  pme mesh/force 0.618
           Step           Time
        7260000    14520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53753e+03    2.65158e+04    1.80936e+04    1.50403e+03   -4.14484e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99746e+03    1.55739e+05    6.13615e+05   -3.52387e+04   -4.52077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50243e+04   -3.70212e+06    7.21131e+05   -2.98099e+06   -1.74291e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09159e+02   -2.06739e+02    4.44696e+01    4.38767e-06


DD  step 7264999  vol min/aver 0.687  load imb.: force  4.4%  pme mesh/force 0.619
           Step           Time
        7265000    14530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62239e+03    2.66586e+04    1.81239e+04    1.60428e+03   -4.13571e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17300e+03    1.55277e+05    6.16255e+05   -3.51492e+04   -4.52384e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52606e+04   -3.70215e+06    7.24391e+05   -2.97775e+06   -1.74204e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10556e+02   -2.05691e+02    3.43518e+01    4.51640e-06


DD  step 7269999  vol min/aver 0.681  load imb.: force  4.5%  pme mesh/force 0.637
           Step           Time
        7270000    14540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28436e+03    2.65466e+04    1.80338e+04    1.67310e+03   -4.19515e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12333e+03    1.56150e+05    6.15243e+05   -3.52458e+04   -4.52334e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48259e+04   -3.70290e+06    7.19819e+05   -2.98308e+06   -1.74115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08596e+02   -2.06822e+02    3.80579e+01    4.62708e-06


DD  step 7274999  vol min/aver 0.657  load imb.: force  5.0%  pme mesh/force 0.653
           Step           Time
        7275000    14550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69579e+03    2.64157e+04    1.81824e+04    1.58722e+03   -4.23507e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13674e+03    1.55626e+05    6.07263e+05   -3.51253e+04   -4.51121e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49262e+04   -3.69874e+06    7.25367e+05   -2.97338e+06   -1.74040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10974e+02   -2.05412e+02   -8.39736e+01    4.59268e-06


DD  step 7279999  vol min/aver 0.631  load imb.: force  3.2%  pme mesh/force 0.620
           Step           Time
        7280000    14560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59713e+03    2.63693e+04    1.80453e+04    1.65595e+03   -4.17851e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14050e+03    1.56149e+05    6.10472e+05   -3.51943e+04   -4.51668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48560e+04   -3.70077e+06    7.25056e+05   -2.97572e+06   -1.73951e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10841e+02   -2.06218e+02   -4.88552e+01    4.51987e-06


DD  step 7284999  vol min/aver 0.656  load imb.: force  3.8%  pme mesh/force 0.604
           Step           Time
        7285000    14570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.82930e+03    2.62643e+04    1.82695e+04    1.55699e+03   -4.25836e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11642e+03    1.55779e+05    6.13810e+05   -3.51842e+04   -4.51968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49436e+04   -3.70055e+06    7.24802e+05   -2.97575e+06   -1.73866e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10733e+02   -2.06101e+02   -1.05050e+01    4.53318e-06


DD  step 7289999  vol min/aver 0.647  load imb.: force  4.1%  pme mesh/force 0.610
           Step           Time
        7290000    14580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57372e+03    2.63211e+04    1.82012e+04    1.67254e+03   -4.34010e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17204e+03    1.56517e+05    6.11472e+05   -3.51647e+04   -4.51936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47207e+04   -3.70221e+06    7.22196e+05   -2.98002e+06   -1.73780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09615e+02   -2.05873e+02   -5.49831e+01    4.43920e-06


DD  step 7294999  vol min/aver 0.620  load imb.: force  4.4%  pme mesh/force 0.620
           Step           Time
        7295000    14590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.86295e+03    2.70589e+04    1.80168e+04    1.60765e+03   -4.17645e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12895e+03    1.56150e+05    6.13943e+05   -3.51878e+04   -4.51680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49996e+04   -3.69640e+06    7.22781e+05   -2.97361e+06   -1.73686e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09866e+02   -2.06142e+02    5.67377e+01    4.39223e-06


DD  step 7299999  vol min/aver 0.669  load imb.: force  3.9%  pme mesh/force 0.613
           Step           Time
        7300000    14600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.84637e+03    2.67274e+04    1.83417e+04    1.54571e+03   -4.16711e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04122e+03    1.56180e+05    6.13215e+05   -3.51273e+04   -4.51697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48796e+04   -3.69749e+06    7.24117e+05   -2.97337e+06   -1.73606e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10439e+02   -2.05435e+02   -3.82224e+01    4.44281e-06


DD  step 7304999  vol min/aver 0.681  load imb.: force  6.2%  pme mesh/force 0.636
           Step           Time
        7305000    14610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55684e+03    2.65683e+04    1.82349e+04    1.61797e+03   -4.19498e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00735e+03    1.55930e+05    6.14409e+05   -3.52054e+04   -4.51946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51270e+04   -3.69941e+06    7.23631e+05   -2.97578e+06   -1.73523e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10231e+02   -2.06349e+02    4.19630e+01    4.54381e-06


DD  step 7309999  vol min/aver 0.673  load imb.: force  2.8%  pme mesh/force 0.611
           Step           Time
        7310000    14620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57906e+03    2.65820e+04    1.82382e+04    1.59928e+03   -4.18645e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.37543e+03    1.56019e+05    6.08849e+05   -3.51327e+04   -4.51332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49340e+04   -3.69847e+06    7.24904e+05   -2.97356e+06   -1.73436e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10776e+02   -2.05498e+02   -3.62538e+01    4.38545e-06


DD  step 7314999  vol min/aver 0.644  load imb.: force  4.0%  pme mesh/force 0.613
           Step           Time
        7315000    14630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51449e+03    2.65255e+04    1.82676e+04    1.60762e+03   -4.04641e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00249e+03    1.55842e+05    6.13376e+05   -3.52139e+04   -4.51759e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48451e+04   -3.69887e+06    7.24406e+05   -2.97446e+06   -1.73358e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10562e+02   -2.06448e+02    3.91207e+01    4.62026e-06


DD  step 7319999  vol min/aver 0.675  load imb.: force  3.7%  pme mesh/force 0.617
           Step           Time
        7320000    14640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45844e+03    2.66217e+04    1.82777e+04    1.56167e+03   -4.13076e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03210e+03    1.55617e+05    6.11179e+05   -3.52138e+04   -4.51739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47268e+04   -3.70126e+06    7.19605e+05   -2.98165e+06   -1.73265e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08505e+02   -2.06448e+02   -2.34108e+01    4.49673e-06


DD  step 7324999  vol min/aver 0.654  load imb.: force  4.2%  pme mesh/force 0.634
           Step           Time
        7325000    14650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.96341e+03    2.63306e+04    1.81781e+04    1.55038e+03   -4.13202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16569e+03    1.55831e+05    6.09337e+05   -3.51955e+04   -4.51862e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48221e+04   -3.70377e+06    7.22183e+05   -2.98159e+06   -1.73180e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09610e+02   -2.06233e+02   -8.80151e+01    4.50382e-06


DD  step 7329999  vol min/aver 0.656  load imb.: force  3.2%  pme mesh/force 0.620
           Step           Time
        7330000    14660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59166e+03    2.65478e+04    1.83843e+04    1.70641e+03   -4.19176e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16818e+03    1.55640e+05    6.14644e+05   -3.51926e+04   -4.51988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45617e+04   -3.70002e+06    7.23697e+05   -2.97632e+06   -1.73100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10259e+02   -2.06198e+02    6.18926e+01    4.59869e-06


DD  step 7334999  vol min/aver 0.666  load imb.: force  4.3%  pme mesh/force 0.620
           Step           Time
        7335000    14670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39109e+03    2.61886e+04    1.83151e+04    1.68302e+03   -4.28951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09380e+03    1.55977e+05    6.11374e+05   -3.52024e+04   -4.51713e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48762e+04   -3.70072e+06    7.20563e+05   -2.98016e+06   -1.73013e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08915e+02   -2.06313e+02   -2.37980e+01    4.57240e-06


DD  step 7339999  vol min/aver 0.631  load imb.: force  4.5%  pme mesh/force 0.624
           Step           Time
        7340000    14680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63476e+03    2.65356e+04    1.81094e+04    1.60583e+03   -4.25064e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08345e+03    1.55799e+05    6.11529e+05   -3.52002e+04   -4.51412e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47460e+04   -3.69753e+06    7.23048e+05   -2.97448e+06   -1.72926e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09981e+02   -2.06287e+02    6.98534e+00    4.39169e-06


DD  step 7344999  vol min/aver 0.620  load imb.: force  4.8%  pme mesh/force 0.622
           Step           Time
        7345000    14690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69116e+03    2.61750e+04    1.81420e+04    1.55927e+03   -4.29221e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15019e+03    1.56309e+05    6.13651e+05   -3.51400e+04   -4.52004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48349e+04   -3.70096e+06    7.20788e+05   -2.98017e+06   -1.72846e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09011e+02   -2.05583e+02   -1.36846e+01    4.46444e-06


DD  step 7349999  vol min/aver 0.663  load imb.: force  5.7%  pme mesh/force 0.638
           Step           Time
        7350000    14700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47901e+03    2.69128e+04    1.80678e+04    1.61319e+03   -4.25941e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07341e+03    1.55397e+05    6.13766e+05   -3.51406e+04   -4.51799e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49145e+04   -3.69916e+06    7.23194e+05   -2.97597e+06   -1.72759e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10043e+02   -2.05591e+02    2.94692e+01    4.42779e-06


DD  step 7354999  vol min/aver 0.647  load imb.: force  4.3%  pme mesh/force 0.645
           Step           Time
        7355000    14710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63979e+03    2.66216e+04    1.83215e+04    1.65680e+03   -4.27750e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08458e+03    1.55890e+05    6.11668e+05   -3.51788e+04   -4.51924e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48506e+04   -3.70196e+06    7.21215e+05   -2.98075e+06   -1.72674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09195e+02   -2.06037e+02   -4.78148e+01    4.51980e-06


DD  step 7359999  vol min/aver 0.667  load imb.: force  4.1%  pme mesh/force 0.629
           Step           Time
        7360000    14720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42086e+03    2.67614e+04    1.83060e+04    1.69828e+03   -4.19626e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22319e+03    1.55398e+05    6.11005e+05   -3.51388e+04   -4.51427e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50307e+04   -3.69776e+06    7.24401e+05   -2.97336e+06   -1.72596e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10560e+02   -2.05569e+02   -2.07694e+01    4.51604e-06


DD  step 7364999  vol min/aver 0.648  load imb.: force  4.0%  pme mesh/force 0.623
           Step           Time
        7365000    14730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62742e+03    2.69528e+04    1.82045e+04    1.74632e+03   -4.21557e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.42714e+03    1.56353e+05    6.14469e+05   -3.51564e+04   -4.51944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49596e+04   -3.69807e+06    7.23633e+05   -2.97444e+06   -1.72498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10231e+02   -2.05775e+02    8.54336e+01    4.50224e-06


DD  step 7369999  vol min/aver 0.646  load imb.: force  4.5%  pme mesh/force 0.596
           Step           Time
        7370000    14740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47244e+03    2.63657e+04    1.83976e+04    1.62147e+03   -4.17608e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97530e+03    1.56025e+05    6.11790e+05   -3.51571e+04   -4.51719e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48935e+04   -3.69998e+06    7.23241e+05   -2.97674e+06   -1.72430e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10063e+02   -2.05783e+02   -2.67474e+01    4.43729e-06


DD  step 7374999  vol min/aver 0.668  load imb.: force  3.6%  pme mesh/force 0.612
           Step           Time
        7375000    14750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30926e+03    2.63141e+04    1.81315e+04    1.67285e+03   -4.19138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15066e+03    1.55822e+05    6.13957e+05   -3.51645e+04   -4.51887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48475e+04   -3.70002e+06    7.22485e+05   -2.97753e+06   -1.72340e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09739e+02   -2.05870e+02    4.72508e+01    4.55580e-06


DD  step 7379999  vol min/aver 0.659  load imb.: force  3.3%  pme mesh/force 0.606
           Step           Time
        7380000    14760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.98037e+03    2.63962e+04    1.81675e+04    1.60641e+03   -4.09414e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08054e+03    1.56238e+05    6.11908e+05   -3.51906e+04   -4.51815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49017e+04   -3.70016e+06    7.23651e+05   -2.97651e+06   -1.72256e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10239e+02   -2.06175e+02   -5.56347e+01    4.46904e-06


DD  step 7384999  vol min/aver 0.659  load imb.: force  3.3%  pme mesh/force 0.616
           Step           Time
        7385000    14770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60628e+03    2.62078e+04    1.83072e+04    1.54306e+03   -4.22164e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18880e+03    1.56381e+05    6.12028e+05   -3.51352e+04   -4.51670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47976e+04   -3.69900e+06    7.22678e+05   -2.97632e+06   -1.72174e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09822e+02   -2.05528e+02   -2.86284e+01    4.49833e-06


DD  step 7389999  vol min/aver 0.645  load imb.: force  6.2%  pme mesh/force 0.638
           Step           Time
        7390000    14780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66730e+03    2.62866e+04    1.81594e+04    1.61673e+03   -4.27019e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20817e+03    1.56369e+05    6.05888e+05   -3.52035e+04   -4.51080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45886e+04   -3.69949e+06    7.25408e+05   -2.97408e+06   -1.72094e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10992e+02   -2.06326e+02   -1.08211e+02    4.52119e-06


DD  step 7394999  vol min/aver 0.644  load imb.: force  5.1%  pme mesh/force 0.622
           Step           Time
        7395000    14790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55169e+03    2.68973e+04    1.82096e+04    1.63940e+03   -4.24913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02188e+03    1.55725e+05    6.12521e+05   -3.51617e+04   -4.51920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49390e+04   -3.70110e+06    7.23380e+05   -2.97772e+06   -1.72000e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10123e+02   -2.05837e+02   -2.41153e+01    4.39915e-06


DD  step 7399999  vol min/aver 0.637  load imb.: force  5.0%  pme mesh/force 0.645
           Step           Time
        7400000    14800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68330e+03    2.59946e+04    1.82767e+04    1.70929e+03   -4.23557e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29631e+03    1.56074e+05    6.14958e+05   -3.52260e+04   -4.52574e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46357e+04   -3.70558e+06    7.25019e+05   -2.98056e+06   -1.71919e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10825e+02   -2.06590e+02    6.64013e+01    4.54451e-06

Writing checkpoint, step 7404850 at Tue Jan 31 16:25:39 2023



DD  step 7404999  vol min/aver 0.656  load imb.: force  3.9%  pme mesh/force 0.607
           Step           Time
        7405000    14810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75231e+03    2.63691e+04    1.83329e+04    1.62625e+03   -4.11656e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12413e+03    1.56053e+05    6.13280e+05   -3.52094e+04   -4.52174e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49627e+04   -3.70256e+06    7.20600e+05   -2.98196e+06   -1.71827e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08931e+02   -2.06396e+02   -2.97559e+00    4.47985e-06


DD  step 7409999  vol min/aver 0.647  load imb.: force  5.2%  pme mesh/force 0.653
           Step           Time
        7410000    14820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55067e+03    2.65513e+04    1.82460e+04    1.65288e+03   -4.27908e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17708e+03    1.55987e+05    6.12471e+05   -3.51766e+04   -4.51646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52202e+04   -3.69806e+06    7.25150e+05   -2.97291e+06   -1.71746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10882e+02   -2.06012e+02    1.20790e+01    4.51150e-06


DD  step 7414999  vol min/aver 0.650  load imb.: force  4.1%  pme mesh/force 0.613
           Step           Time
        7415000    14830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71883e+03    2.67982e+04    1.81683e+04    1.62925e+03   -4.12617e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17712e+03    1.55780e+05    6.13511e+05   -3.51972e+04   -4.51897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49103e+04   -3.69960e+06    7.25883e+05   -2.97372e+06   -1.71660e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11196e+02   -2.06252e+02    2.26019e+01    4.58643e-06


DD  step 7419999  vol min/aver 0.636  load imb.: force  4.3%  pme mesh/force 0.615
           Step           Time
        7420000    14840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54823e+03    2.65771e+04    1.83560e+04    1.61373e+03   -4.15129e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07483e+03    1.55766e+05    6.12695e+05   -3.51726e+04   -4.52077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47500e+04   -3.70271e+06    7.21944e+05   -2.98077e+06   -1.71578e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09507e+02   -2.05965e+02   -4.46075e+01    4.45864e-06


DD  step 7424999  vol min/aver 0.652  load imb.: force  5.6%  pme mesh/force 0.639
           Step           Time
        7425000    14850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54231e+03    2.69117e+04    1.82846e+04    1.59763e+03   -4.23096e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29436e+03    1.55991e+05    6.12447e+05   -3.51485e+04   -4.51557e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50415e+04   -3.69684e+06    7.24103e+05   -2.97273e+06   -1.71486e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10433e+02   -2.05683e+02    4.70146e+01    4.63015e-06


DD  step 7429999  vol min/aver 0.649  load imb.: force  4.0%  pme mesh/force 0.626
           Step           Time
        7430000    14860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38374e+03    2.63963e+04    1.80509e+04    1.60276e+03   -4.04627e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.33522e+03    1.55572e+05    6.10713e+05   -3.51374e+04   -4.51263e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51468e+04   -3.69662e+06    7.23865e+05   -2.97275e+06   -1.71409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10331e+02   -2.05553e+02    3.72171e+01    4.47155e-06


DD  step 7434999  vol min/aver 0.657  load imb.: force  4.0%  pme mesh/force 0.628
           Step           Time
        7435000    14870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55653e+03    2.63601e+04    1.81554e+04    1.62031e+03   -4.23007e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02878e+03    1.56050e+05    6.10494e+05   -3.51419e+04   -4.51671e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48002e+04   -3.70102e+06    7.21910e+05   -2.97911e+06   -1.71323e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09493e+02   -2.05606e+02   -9.33698e+01    4.43447e-06


DD  step 7439999  vol min/aver 0.644  load imb.: force  4.2%  pme mesh/force 0.610
           Step           Time
        7440000    14880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59602e+03    2.68361e+04    1.81936e+04    1.64470e+03   -4.25328e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.34157e+03    1.56093e+05    6.13956e+05   -3.51958e+04   -4.51813e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47536e+04   -3.69817e+06    7.22070e+05   -2.97610e+06   -1.71230e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09561e+02   -2.06236e+02    5.74288e+01    4.49351e-06


DD  step 7444999  vol min/aver 0.650  load imb.: force  4.5%  pme mesh/force 0.615
           Step           Time
        7445000    14890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26101e+03    2.60571e+04    1.80682e+04    1.55690e+03   -4.12859e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27184e+03    1.56153e+05    6.12600e+05   -3.51608e+04   -4.52138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50592e+04   -3.70364e+06    7.20393e+05   -2.98325e+06   -1.71151e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08842e+02   -2.05827e+02   -4.90095e+01    4.68059e-06


DD  step 7449999  vol min/aver 0.640  load imb.: force  3.7%  pme mesh/force 0.618
           Step           Time
        7450000    14900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.82214e+03    2.64365e+04    1.82352e+04    1.65284e+03   -4.18682e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08646e+03    1.55944e+05    6.12102e+05   -3.51577e+04   -4.51494e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48128e+04   -3.69720e+06    7.24765e+05   -2.97243e+06   -1.71066e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10717e+02   -2.05791e+02   -1.80894e+01    4.62650e-06


DD  step 7454999  vol min/aver 0.635  load imb.: force  4.0%  pme mesh/force 0.621
           Step           Time
        7455000    14910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63183e+03    2.67091e+04    1.80269e+04    1.51019e+03   -4.19623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20957e+03    1.55829e+05    6.11776e+05   -3.51305e+04   -4.51985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48066e+04   -3.70268e+06    7.23437e+05   -2.97924e+06   -1.70971e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10147e+02   -2.05473e+02   -6.16871e+01    4.48009e-06


DD  step 7459999  vol min/aver 0.639  load imb.: force  3.7%  pme mesh/force 0.622
           Step           Time
        7460000    14920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58153e+03    2.65362e+04    1.78043e+04    1.63156e+03   -4.17862e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23259e+03    1.56401e+05    6.12406e+05   -3.51434e+04   -4.51496e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51729e+04   -3.69652e+06    7.25668e+05   -2.97085e+06   -1.70884e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11104e+02   -2.05624e+02    4.26222e+01    4.44841e-06


DD  step 7464999  vol min/aver 0.627  load imb.: force  3.9%  pme mesh/force 0.631
           Step           Time
        7465000    14930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40735e+03    2.65902e+04    1.81576e+04    1.59699e+03   -4.14098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25003e+03    1.56524e+05    6.10472e+05   -3.51781e+04   -4.51535e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50730e+04   -3.69860e+06    7.25102e+05   -2.97350e+06   -1.70805e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10861e+02   -2.06030e+02    2.07516e+00    4.50045e-06


DD  step 7469999  vol min/aver 0.641  load imb.: force  3.0%  pme mesh/force 0.612
           Step           Time
        7470000    14940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34745e+03    2.69003e+04    1.83253e+04    1.52931e+03   -4.30545e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23124e+03    1.56052e+05    6.12691e+05   -3.51873e+04   -4.52197e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51490e+04   -3.70323e+06    7.24091e+05   -2.97914e+06   -1.70714e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10428e+02   -2.06137e+02    1.43323e+01    4.50611e-06


DD  step 7474999  vol min/aver 0.657  load imb.: force  6.4%  pme mesh/force 0.676
           Step           Time
        7475000    14950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61385e+03    2.68419e+04    1.81555e+04    1.54689e+03   -4.20908e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09968e+03    1.56263e+05    6.11650e+05   -3.51563e+04   -4.51870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51456e+04   -3.70075e+06    7.24077e+05   -2.97667e+06   -1.70626e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10421e+02   -2.05774e+02   -3.82366e+01    4.43445e-06


DD  step 7479999  vol min/aver 0.648  load imb.: force  3.7%  pme mesh/force 0.615
           Step           Time
        7480000    14960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59334e+03    2.64054e+04    1.83873e+04    1.62154e+03   -4.26699e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10820e+03    1.56165e+05    6.13632e+05   -3.51754e+04   -4.52334e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49378e+04   -3.70393e+06    7.22308e+05   -2.98162e+06   -1.70544e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09663e+02   -2.05998e+02   -3.56464e+01    4.42414e-06


DD  step 7484999  vol min/aver 0.640  load imb.: force  4.2%  pme mesh/force 0.621
           Step           Time
        7485000    14970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31154e+03    2.69783e+04    1.82724e+04    1.56700e+03   -4.22250e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08848e+03    1.55941e+05    6.08893e+05   -3.51418e+04   -4.51341e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47364e+04   -3.69899e+06    7.22304e+05   -2.97668e+06   -1.70458e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09662e+02   -2.05605e+02   -8.29372e+01    4.51920e-06


DD  step 7489999  vol min/aver 0.636  load imb.: force  3.6%  pme mesh/force 0.615
           Step           Time
        7490000    14980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.87975e+03    2.69680e+04    1.82840e+04    1.64591e+03   -4.28705e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12154e+03    1.56062e+05    6.12126e+05   -3.51665e+04   -4.51559e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49908e+04   -3.69697e+06    7.22748e+05   -2.97422e+06   -1.70369e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09852e+02   -2.05894e+02   -3.87080e+00    4.49500e-06


DD  step 7494999  vol min/aver 0.657  load imb.: force  4.3%  pme mesh/force 0.619
           Step           Time
        7495000    14990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55057e+03    2.69089e+04    1.82912e+04    1.65670e+03   -4.16274e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98324e+03    1.56435e+05    6.07744e+05   -3.51482e+04   -4.51482e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49634e+04   -3.70060e+06    7.22708e+05   -2.97789e+06   -1.70289e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09835e+02   -2.05679e+02   -1.22945e+02    4.37420e-06


DD  step 7499999  vol min/aver 0.641  load imb.: force  4.1%  pme mesh/force 0.615
           Step           Time
        7500000    15000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44206e+03    2.59653e+04    1.81843e+04    1.63076e+03   -4.03035e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10613e+03    1.56011e+05    6.15143e+05   -3.51882e+04   -4.52230e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45699e+04   -3.70246e+06    7.23556e+05   -2.97890e+06   -1.70208e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10198e+02   -2.06147e+02    2.11842e+01    4.41298e-06


DD  step 7504999  vol min/aver 0.654  load imb.: force  3.4%  pme mesh/force 0.629
           Step           Time
        7505000    15010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43609e+03    2.66216e+04    1.81479e+04    1.59850e+03   -4.26938e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19162e+03    1.55813e+05    6.13697e+05   -3.51962e+04   -4.52087e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49302e+04   -3.70190e+06    7.24127e+05   -2.97777e+06   -1.70121e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10443e+02   -2.06241e+02    3.26528e+01    4.41749e-06


DD  step 7509999  vol min/aver 0.660  load imb.: force  4.0%  pme mesh/force 0.623
           Step           Time
        7510000    15020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75442e+03    2.66813e+04    1.82384e+04    1.59608e+03   -4.13464e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04647e+03    1.56085e+05    6.11016e+05   -3.51779e+04   -4.51810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51093e+04   -3.70088e+06    7.25913e+05   -2.97497e+06   -1.70036e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11209e+02   -2.06027e+02   -1.94356e+01    4.50467e-06


DD  step 7514999  vol min/aver 0.653  load imb.: force  4.0%  pme mesh/force 0.626
           Step           Time
        7515000    15030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59003e+03    2.69008e+04    1.79956e+04    1.56107e+03   -4.02338e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11092e+03    1.55940e+05    6.12461e+05   -3.51418e+04   -4.51787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52494e+04   -3.69922e+06    7.22942e+05   -2.97628e+06   -1.69945e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09935e+02   -2.05605e+02   -1.87235e+01    4.57268e-06


DD  step 7519999  vol min/aver 0.651  load imb.: force  4.5%  pme mesh/force 0.609
           Step           Time
        7520000    15040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47910e+03    2.70191e+04    1.82823e+04    1.53792e+03   -4.20214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24182e+03    1.55926e+05    6.05659e+05   -3.51705e+04   -4.51104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49866e+04   -3.69928e+06    7.22811e+05   -2.97647e+06   -1.69864e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09879e+02   -2.05940e+02   -1.03344e+02    4.48329e-06


DD  step 7524999  vol min/aver 0.669  load imb.: force  3.3%  pme mesh/force 0.603
           Step           Time
        7525000    15050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76452e+03    2.69246e+04    1.81103e+04    1.53715e+03   -4.23574e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15665e+03    1.55954e+05    6.09214e+05   -3.51222e+04   -4.51060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48050e+04   -3.69549e+06    7.22848e+05   -2.97265e+06   -1.69779e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09895e+02   -2.05376e+02   -7.14117e+01    4.59902e-06


DD  step 7529999  vol min/aver 0.651  load imb.: force  4.4%  pme mesh/force 0.630
           Step           Time
        7530000    15060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67619e+03    2.64802e+04    1.82448e+04    1.57004e+03   -4.16331e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15801e+03    1.55414e+05    6.14236e+05   -3.51658e+04   -4.51982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47316e+04   -3.70064e+06    7.23213e+05   -2.97742e+06   -1.69697e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10051e+02   -2.05885e+02    6.01349e-02    4.53049e-06


DD  step 7534999  vol min/aver 0.672  load imb.: force  5.7%  pme mesh/force 0.662
           Step           Time
        7535000    15070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77492e+03    2.62462e+04    1.83191e+04    1.58773e+03   -4.19560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08760e+03    1.56857e+05    6.11345e+05   -3.52139e+04   -4.52134e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49264e+04   -3.70360e+06    7.22778e+05   -2.98082e+06   -1.69614e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09865e+02   -2.06448e+02   -4.48940e+01    4.39230e-06


DD  step 7539999  vol min/aver 0.645  load imb.: force  4.1%  pme mesh/force 0.632
           Step           Time
        7540000    15080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33874e+03    2.67449e+04    1.80248e+04    1.56591e+03   -4.09098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30744e+03    1.55633e+05    6.11839e+05   -3.51969e+04   -4.52056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48263e+04   -3.70357e+06    7.21310e+05   -2.98226e+06   -1.69526e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09235e+02   -2.06249e+02   -3.45728e+01    4.43845e-06


DD  step 7544999  vol min/aver 0.656  load imb.: force  5.0%  pme mesh/force 0.638
           Step           Time
        7545000    15090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44054e+03    2.67755e+04    1.79560e+04    1.47844e+03   -4.24700e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10194e+03    1.56121e+05    6.14048e+05   -3.52231e+04   -4.52494e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47261e+04   -3.70576e+06    7.21582e+05   -2.98418e+06   -1.69431e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09352e+02   -2.06556e+02    5.35341e+00    4.53279e-06


DD  step 7549999  vol min/aver 0.664  load imb.: force  4.4%  pme mesh/force 0.608
           Step           Time
        7550000    15100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55704e+03    2.67045e+04    1.77370e+04    1.58874e+03   -4.28032e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16483e+03    1.56233e+05    6.13427e+05   -3.51986e+04   -4.51696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50195e+04   -3.69800e+06    7.20007e+05   -2.97800e+06   -1.69355e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08677e+02   -2.06270e+02    4.05541e+01    4.43808e-06


DD  step 7554999  vol min/aver 0.674  load imb.: force  4.1%  pme mesh/force 0.634
           Step           Time
        7555000    15110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50790e+03    2.67673e+04    1.82232e+04    1.63062e+03   -4.30186e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25636e+03    1.55829e+05    6.11843e+05   -3.52206e+04   -4.51754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45061e+04   -3.70050e+06    7.23476e+05   -2.97702e+06   -1.69268e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10164e+02   -2.06527e+02    1.07032e+01    4.45932e-06


DD  step 7559999  vol min/aver 0.681  load imb.: force  2.9%  pme mesh/force 0.614
           Step           Time
        7560000    15120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62791e+03    2.68951e+04    1.79800e+04    1.56113e+03   -4.16353e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21579e+03    1.55474e+05    6.14876e+05   -3.51970e+04   -4.51948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52938e+04   -3.69891e+06    7.22581e+05   -2.97633e+06   -1.69178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09780e+02   -2.06250e+02    5.02872e+01    4.60010e-06


DD  step 7564999  vol min/aver 0.660  load imb.: force  5.7%  pme mesh/force 0.664
           Step           Time
        7565000    15130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68204e+03    2.64985e+04    1.80842e+04    1.74631e+03   -4.23769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27596e+03    1.55901e+05    6.07073e+05   -3.51672e+04   -4.51063e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48147e+04   -3.69796e+06    7.24185e+05   -2.97378e+06   -1.69101e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10468e+02   -2.05902e+02   -6.87863e+01    4.48686e-06


DD  step 7569999  vol min/aver 0.640  load imb.: force  3.4%  pme mesh/force 0.597
           Step           Time
        7570000    15140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74014e+03    2.67262e+04    1.82188e+04    1.62213e+03   -4.16167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22263e+03    1.55526e+05    6.10057e+05   -3.51262e+04   -4.51145e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49462e+04   -3.69568e+06    7.25572e+05   -2.97011e+06   -1.69014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11063e+02   -2.05423e+02   -3.36902e+01    4.45052e-06


DD  step 7574999  vol min/aver 0.644  load imb.: force  4.0%  pme mesh/force 0.615
           Step           Time
        7575000    15150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40716e+03    2.65586e+04    1.80680e+04    1.65000e+03   -4.09818e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26076e+03    1.55874e+05    6.11338e+05   -3.51810e+04   -4.51450e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51371e+04   -3.69749e+06    7.24137e+05   -2.97335e+06   -1.68927e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10447e+02   -2.06064e+02    3.97874e+01    4.44957e-06


DD  step 7579999  vol min/aver 0.665  load imb.: force  4.4%  pme mesh/force 0.635
           Step           Time
        7580000    15160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.00848e+04    2.63539e+04    1.83000e+04    1.71949e+03   -4.28975e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06712e+03    1.55907e+05    6.12552e+05   -3.52635e+04   -4.52137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46300e+04   -3.70331e+06    7.24999e+05   -2.97831e+06   -1.68838e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10817e+02   -2.07030e+02   -2.06443e+01    4.34776e-06


DD  step 7584999  vol min/aver 0.656  load imb.: force  4.6%  pme mesh/force 0.620
           Step           Time
        7585000    15170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51074e+03    2.64673e+04    1.80600e+04    1.58102e+03   -4.21619e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.33703e+03    1.56059e+05    6.11970e+05   -3.51286e+04   -4.51894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47649e+04   -3.70154e+06    7.21144e+05   -2.98039e+06   -1.68754e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09164e+02   -2.05451e+02   -2.98356e+01    4.46717e-06


DD  step 7589999  vol min/aver 0.665  load imb.: force  3.1%  pme mesh/force 0.609
           Step           Time
        7590000    15180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53703e+03    2.65090e+04    1.81625e+04    1.62798e+03   -4.15499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07761e+03    1.56619e+05    6.11717e+05   -3.51643e+04   -4.51660e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51342e+04   -3.69853e+06    7.22554e+05   -2.97598e+06   -1.68665e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09769e+02   -2.05867e+02    5.07967e+00    4.47845e-06


DD  step 7594999  vol min/aver 0.661  load imb.: force  4.0%  pme mesh/force 0.604
           Step           Time
        7595000    15190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35303e+03    2.66645e+04    1.80983e+04    1.61117e+03   -4.30255e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15492e+03    1.55966e+05    6.09656e+05   -3.51074e+04   -4.51311e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48461e+04   -3.69817e+06    7.23092e+05   -2.97507e+06   -1.68587e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10000e+02   -2.05202e+02   -8.54389e+01    4.38677e-06


DD  step 7599999  vol min/aver 0.644  load imb.: force  4.5%  pme mesh/force 0.614
           Step           Time
        7600000    15200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77920e+03    2.69794e+04    1.81689e+04    1.55513e+03   -4.21441e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04804e+03    1.55632e+05    6.12875e+05   -3.51541e+04   -4.51834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47562e+04   -3.69992e+06    7.23166e+05   -2.97675e+06   -1.68499e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10031e+02   -2.05749e+02   -1.69402e+01    4.40439e-06


DD  step 7604999  vol min/aver 0.652  load imb.: force  3.6%  pme mesh/force 0.629
           Step           Time
        7605000    15210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64993e+03    2.65783e+04    1.79377e+04    1.57803e+03   -4.21949e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09068e+03    1.56029e+05    6.11100e+05   -3.51930e+04   -4.51688e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48627e+04   -3.70047e+06    7.22722e+05   -2.97775e+06   -1.68415e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09841e+02   -2.06204e+02   -2.35244e+01    4.50178e-06


DD  step 7609999  vol min/aver 0.675  load imb.: force  4.5%  pme mesh/force 0.624
           Step           Time
        7610000    15220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50253e+03    2.63994e+04    1.82381e+04    1.62046e+03   -4.20264e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28602e+03    1.56334e+05    6.16023e+05   -3.52257e+04   -4.52019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.53855e+04   -3.69783e+06    7.21778e+05   -2.97605e+06   -1.68327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09436e+02   -2.06586e+02    1.24875e+02    4.43661e-06


DD  step 7614999  vol min/aver 0.639  load imb.: force  4.0%  pme mesh/force 0.624
           Step           Time
        7615000    15230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38109e+03    2.66239e+04    1.81253e+04    1.56066e+03   -4.12127e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25437e+03    1.56349e+05    6.15706e+05   -3.51951e+04   -4.52396e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48736e+04   -3.70241e+06    7.24096e+05   -2.97831e+06   -1.68247e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10430e+02   -2.06228e+02    1.01344e+02    4.37975e-06


DD  step 7619999  vol min/aver 0.685  load imb.: force  3.6%  pme mesh/force 0.613
           Step           Time
        7620000    15240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58578e+03    2.66139e+04    1.80807e+04    1.61466e+03   -3.98132e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13243e+03    1.55748e+05    6.09215e+05   -3.51592e+04   -4.51413e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50364e+04   -3.69925e+06    7.21971e+05   -2.97728e+06   -1.68161e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09519e+02   -2.05808e+02   -5.71692e+01    4.45540e-06


DD  step 7624999  vol min/aver 0.686  load imb.: force  3.6%  pme mesh/force 0.608
           Step           Time
        7625000    15250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30982e+03    2.68451e+04    1.81090e+04    1.64207e+03   -4.21373e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13419e+03    1.56452e+05    6.13342e+05   -3.51508e+04   -4.51788e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46909e+04   -3.69872e+06    7.23270e+05   -2.97545e+06   -1.68078e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10076e+02   -2.05710e+02    4.18699e+01    4.47453e-06


DD  step 7629999  vol min/aver 0.704  load imb.: force  3.8%  pme mesh/force 0.609
           Step           Time
        7630000    15260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62481e+03    2.66650e+04    1.80207e+04    1.67074e+03   -4.03309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09780e+03    1.55934e+05    6.14394e+05   -3.51735e+04   -4.52338e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49833e+04   -3.70319e+06    7.20716e+05   -2.98248e+06   -1.67988e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08981e+02   -2.05976e+02   -3.62579e+01    4.48349e-06


DD  step 7634999  vol min/aver 0.665  load imb.: force  3.1%  pme mesh/force 0.611
           Step           Time
        7635000    15270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70459e+03    2.64020e+04    1.80622e+04    1.56751e+03   -4.13053e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17424e+03    1.55925e+05    6.14851e+05   -3.52042e+04   -4.52260e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47241e+04   -3.70252e+06    7.23823e+05   -2.97870e+06   -1.67904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10313e+02   -2.06335e+02    4.81417e+01    4.51683e-06


DD  step 7639999  vol min/aver 0.694  load imb.: force  5.8%  pme mesh/force 0.666
           Step           Time
        7640000    15280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.80158e+03    2.67802e+04    1.79204e+04    1.49098e+03   -4.14942e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05522e+03    1.55828e+05    6.13784e+05   -3.52241e+04   -4.52038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49744e+04   -3.70112e+06    7.23707e+05   -2.97741e+06   -1.67815e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10263e+02   -2.06567e+02    8.44246e+00    4.51976e-06

Writing checkpoint, step 7643500 at Tue Jan 31 16:40:39 2023



DD  step 7644999  vol min/aver 0.637  load imb.: force  4.4%  pme mesh/force 0.620
           Step           Time
        7645000    15290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.92535e+03    2.62686e+04    1.79662e+04    1.63346e+03   -4.16954e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09950e+03    1.55399e+05    6.12000e+05   -3.51451e+04   -4.51707e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50172e+04   -3.70007e+06    7.23614e+05   -2.97646e+06   -1.67732e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10223e+02   -2.05644e+02    7.47052e+00    4.49638e-06


DD  step 7649999  vol min/aver 0.668  load imb.: force  4.7%  pme mesh/force 0.617
           Step           Time
        7650000    15300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54061e+03    2.64699e+04    1.83472e+04    1.63826e+03   -4.30626e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20448e+03    1.56253e+05    6.15298e+05   -3.52086e+04   -4.51935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49983e+04   -3.69812e+06    7.25921e+05   -2.97219e+06   -1.67646e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11212e+02   -2.06386e+02    8.30171e+01    4.48927e-06


DD  step 7654999  vol min/aver 0.637  load imb.: force  3.8%  pme mesh/force 0.611
           Step           Time
        7655000    15310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45651e+03    2.68362e+04    1.82414e+04    1.53870e+03   -4.01928e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13142e+03    1.56217e+05    6.07995e+05   -3.50701e+04   -4.51010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51527e+04   -3.69562e+06    7.23738e+05   -2.97188e+06   -1.67560e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10276e+02   -2.04768e+02   -6.31126e+01    4.47629e-06


DD  step 7659999  vol min/aver 0.678  load imb.: force  4.4%  pme mesh/force 0.630
           Step           Time
        7660000    15320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49802e+03    2.64502e+04    1.80766e+04    1.61351e+03   -4.22963e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21745e+03    1.55982e+05    6.16787e+05   -3.51953e+04   -4.52162e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50888e+04   -3.69933e+06    7.23246e+05   -2.97608e+06   -1.67471e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10065e+02   -2.06231e+02    1.06534e+02    4.56285e-06


DD  step 7664999  vol min/aver 0.665  load imb.: force  3.8%  pme mesh/force 0.611
           Step           Time
        7665000    15330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53243e+03    2.66229e+04    1.79739e+04    1.61625e+03   -4.15990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12501e+03    1.55742e+05    6.17703e+05   -3.51967e+04   -4.52481e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47136e+04   -3.70214e+06    7.20805e+05   -2.98133e+06   -1.67386e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09019e+02   -2.06247e+02    9.88663e+01    4.49257e-06


DD  step 7669999  vol min/aver 0.655  load imb.: force  4.1%  pme mesh/force 0.607
           Step           Time
        7670000    15340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66006e+03    2.66847e+04    1.79815e+04    1.67676e+03   -4.06694e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14714e+03    1.55265e+05    6.12925e+05   -3.52113e+04   -4.51744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46905e+04   -3.69969e+06    7.24988e+05   -2.97470e+06   -1.67308e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10812e+02   -2.06418e+02    9.56342e+00    4.50087e-06


DD  step 7674999  vol min/aver 0.640  load imb.: force  4.5%  pme mesh/force 0.614
           Step           Time
        7675000    15350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75983e+03    2.66389e+04    1.81101e+04    1.67125e+03   -4.16592e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21762e+03    1.56026e+05    6.13283e+05   -3.51814e+04   -4.51733e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50528e+04   -3.69791e+06    7.24580e+05   -2.97333e+06   -1.67222e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10637e+02   -2.06068e+02    5.30507e+01    4.40102e-06


DD  step 7679999  vol min/aver 0.648  load imb.: force  4.6%  pme mesh/force 0.660
           Step           Time
        7680000    15360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23954e+03    2.65450e+04    1.81457e+04    1.70305e+03   -4.14091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13685e+03    1.56049e+05    6.18127e+05   -3.52230e+04   -4.52474e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51344e+04   -3.70102e+06    7.24109e+05   -2.97691e+06   -1.67132e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10435e+02   -2.06555e+02    1.45727e+02    4.44081e-06


DD  step 7684999  vol min/aver 0.646  load imb.: force  8.4%  pme mesh/force 0.699
           Step           Time
        7685000    15370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50545e+03    2.62945e+04    1.81241e+04    1.70659e+03   -4.15330e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26508e+03    1.55958e+05    6.11532e+05   -3.52072e+04   -4.51680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49979e+04   -3.69978e+06    7.23637e+05   -2.97614e+06   -1.67044e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10233e+02   -2.06370e+02   -1.53916e+01    4.51406e-06


DD  step 7689999  vol min/aver 0.645  load imb.: force  3.4%  pme mesh/force 0.625
           Step           Time
        7690000    15380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63717e+03    2.66907e+04    1.83489e+04    1.58432e+03   -4.18960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98693e+03    1.55945e+05    6.11888e+05   -3.51193e+04   -4.51540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49779e+04   -3.69765e+06    7.21511e+05   -2.97614e+06   -1.66963e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09321e+02   -2.05342e+02   -2.71019e+01    4.47324e-06


DD  step 7694999  vol min/aver 0.640  load imb.: force  3.9%  pme mesh/force 0.616
           Step           Time
        7695000    15390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21650e+03    2.65744e+04    1.82648e+04    1.69726e+03   -4.25561e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23471e+03    1.55525e+05    6.08989e+05   -3.51626e+04   -4.51349e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47707e+04   -3.69963e+06    7.24493e+05   -2.97514e+06   -1.66882e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10600e+02   -2.05848e+02   -6.28693e+00    4.37955e-06


DD  step 7699999  vol min/aver 0.626  load imb.: force  4.0%  pme mesh/force 0.612
           Step           Time
        7700000    15400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62631e+03    2.63588e+04    1.80249e+04    1.79203e+03   -4.16820e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09799e+03    1.56531e+05    6.16295e+05   -3.52431e+04   -4.52493e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46721e+04   -3.70294e+06    7.21663e+05   -2.98128e+06   -1.66790e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09387e+02   -2.06790e+02    9.98394e+01    4.48428e-06


DD  step 7704999  vol min/aver 0.672  load imb.: force  3.3%  pme mesh/force 0.618
           Step           Time
        7705000    15410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70053e+03    2.66260e+04    1.80988e+04    1.56676e+03   -4.16411e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13959e+03    1.56072e+05    6.11576e+05   -3.51659e+04   -4.51834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49533e+04   -3.70094e+06    7.23871e+05   -2.97707e+06   -1.66706e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10333e+02   -2.05886e+02   -5.30861e+01    4.45550e-06


DD  step 7709999  vol min/aver 0.666  load imb.: force  4.3%  pme mesh/force 0.619
           Step           Time
        7710000    15420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58468e+03    2.61664e+04    1.81472e+04    1.68502e+03   -4.08332e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24743e+03    1.56606e+05    6.11872e+05   -3.51713e+04   -4.51845e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50539e+04   -3.70034e+06    7.20908e+05   -2.97943e+06   -1.66618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09063e+02   -2.05950e+02    1.45972e+00    4.53281e-06


DD  step 7714999  vol min/aver 0.678  load imb.: force  5.2%  pme mesh/force 0.662
           Step           Time
        7715000    15430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73928e+03    2.69156e+04    1.82540e+04    1.61075e+03   -4.13078e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06940e+03    1.55704e+05    6.11396e+05   -3.51898e+04   -4.51394e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52134e+04   -3.69635e+06    7.23012e+05   -2.97334e+06   -1.66534e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09965e+02   -2.06166e+02   -7.51669e+00    4.37195e-06


DD  step 7719999  vol min/aver 0.672  load imb.: force  4.1%  pme mesh/force 0.608
           Step           Time
        7720000    15440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48630e+03    2.67886e+04    1.80731e+04    1.52601e+03   -4.12714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26278e+03    1.56101e+05    6.09788e+05   -3.51770e+04   -4.51279e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48429e+04   -3.69722e+06    7.23734e+05   -2.97349e+06   -1.66452e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10275e+02   -2.06016e+02   -4.60274e+01    4.59119e-06


DD  step 7724999  vol min/aver 0.624  load imb.: force  4.3%  pme mesh/force 0.627
           Step           Time
        7725000    15450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71312e+03    2.63926e+04    1.82120e+04    1.54464e+03   -4.14735e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15271e+03    1.56921e+05    6.14956e+05   -3.51926e+04   -4.52019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49040e+04   -3.69873e+06    7.22946e+05   -2.97578e+06   -1.66363e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09937e+02   -2.06199e+02    3.82099e+01    4.42028e-06


DD  step 7729999  vol min/aver 0.645  load imb.: force  4.5%  pme mesh/force 0.621
           Step           Time
        7730000    15460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67847e+03    2.60156e+04    1.80378e+04    1.62522e+03   -4.10018e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11686e+03    1.56239e+05    6.10057e+05   -3.51951e+04   -4.51611e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48477e+04   -3.70079e+06    7.23549e+05   -2.97724e+06   -1.66281e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10195e+02   -2.06228e+02   -1.04111e+02    4.43528e-06


DD  step 7734999  vol min/aver 0.666  load imb.: force  4.2%  pme mesh/force 0.581
           Step           Time
        7735000    15470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59002e+03    2.63600e+04    1.82346e+04    1.62636e+03   -4.12602e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19231e+03    1.56107e+05    6.15237e+05   -3.52098e+04   -4.52230e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46546e+04   -3.70164e+06    7.21970e+05   -2.97967e+06   -1.66194e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09518e+02   -2.06400e+02    6.72687e+01    4.57007e-06


DD  step 7739999  vol min/aver 0.655  load imb.: force  4.4%  pme mesh/force 0.622
           Step           Time
        7740000    15480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75627e+03    2.71919e+04    1.79988e+04    1.58055e+03   -4.13049e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09976e+03    1.55998e+05    6.09704e+05   -3.51580e+04   -4.51612e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48343e+04   -3.70025e+06    7.24089e+05   -2.97616e+06   -1.66107e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10427e+02   -2.05793e+02   -6.50814e+01    4.42620e-06


DD  step 7744999  vol min/aver 0.669  load imb.: force  4.9%  pme mesh/force 0.658
           Step           Time
        7745000    15490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41595e+03    2.63318e+04    1.83433e+04    1.61664e+03   -4.23745e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21086e+03    1.56340e+05    6.09770e+05   -3.51628e+04   -4.51629e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50560e+04   -3.70061e+06    7.20668e+05   -2.97994e+06   -1.66021e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08960e+02   -2.05851e+02   -5.95835e+01    4.42659e-06


DD  step 7749999  vol min/aver 0.647  load imb.: force  3.9%  pme mesh/force 0.613
           Step           Time
        7750000    15500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.89233e+03    2.65225e+04    1.82137e+04    1.61355e+03   -4.22182e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21123e+03    1.56521e+05    6.14644e+05   -3.51740e+04   -4.52093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48995e+04   -3.69981e+06    7.23916e+05   -2.97589e+06   -1.65942e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10353e+02   -2.05981e+02    4.28597e+01    4.56941e-06


DD  step 7754999  vol min/aver 0.633  load imb.: force  6.5%  pme mesh/force 0.660
           Step           Time
        7755000    15510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50353e+03    2.72515e+04    1.80947e+04    1.56768e+03   -4.20758e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99050e+03    1.55778e+05    6.13431e+05   -3.51963e+04   -4.51775e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50455e+04   -3.69849e+06    7.23040e+05   -2.97545e+06   -1.65853e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09977e+02   -2.06243e+02    3.41007e+01    4.37790e-06


DD  step 7759999  vol min/aver 0.666  load imb.: force  3.5%  pme mesh/force 0.609
           Step           Time
        7760000    15520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.85834e+03    2.67484e+04    1.79709e+04    1.61100e+03   -3.98512e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05860e+03    1.56105e+05    6.12367e+05   -3.51979e+04   -4.51783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46255e+04   -3.69967e+06    7.19994e+05   -2.97968e+06   -1.65762e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08671e+02   -2.06260e+02   -1.81439e+01    4.35929e-06


DD  step 7764999  vol min/aver 0.658  load imb.: force  4.5%  pme mesh/force 0.618
           Step           Time
        7765000    15530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68828e+03    2.65619e+04    1.81031e+04    1.72343e+03   -4.09896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01749e+03    1.56673e+05    6.11698e+05   -3.51189e+04   -4.51458e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48881e+04   -3.69644e+06    7.25457e+05   -2.97098e+06   -1.65685e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11013e+02   -2.05338e+02   -4.01091e+01    4.41404e-06


DD  step 7769999  vol min/aver 0.660  load imb.: force  3.5%  pme mesh/force 0.616
           Step           Time
        7770000    15540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.83640e+03    2.66800e+04    1.80156e+04    1.58736e+03   -4.13755e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10806e+03    1.56340e+05    6.14416e+05   -3.51304e+04   -4.51915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49632e+04   -3.69847e+06    7.21123e+05   -2.97735e+06   -1.65595e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09155e+02   -2.05472e+02    3.08897e+01    4.52620e-06


DD  step 7774999  vol min/aver 0.659  load imb.: force  4.0%  pme mesh/force 0.612
           Step           Time
        7775000    15550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64413e+03    2.66226e+04    1.80207e+04    1.57704e+03   -4.21198e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20715e+03    1.56195e+05    6.14834e+05   -3.52438e+04   -4.52160e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51414e+04   -3.70082e+06    7.23670e+05   -2.97715e+06   -1.65508e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10247e+02   -2.06799e+02    4.77345e+01    4.47598e-06


DD  step 7779999  vol min/aver 0.668  load imb.: force  5.8%  pme mesh/force 0.661
           Step           Time
        7780000    15560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52886e+03    2.67035e+04    1.78653e+04    1.64475e+03   -4.10550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26297e+03    1.56412e+05    6.10004e+05   -3.51508e+04   -4.51589e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47707e+04   -3.69996e+06    7.24305e+05   -2.97565e+06   -1.65427e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10519e+02   -2.05710e+02   -3.85655e+01    4.55283e-06


DD  step 7784999  vol min/aver 0.635  load imb.: force  3.7%  pme mesh/force 0.619
           Step           Time
        7785000    15570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.80706e+03    2.65094e+04    1.81520e+04    1.62707e+03   -4.22528e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09091e+03    1.56224e+05    6.14270e+05   -3.51502e+04   -4.52153e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46281e+04   -3.70160e+06    7.22836e+05   -2.97876e+06   -1.65340e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09889e+02   -2.05703e+02    7.62703e+00    4.35910e-06


DD  step 7789999  vol min/aver 0.656  load imb.: force  4.1%  pme mesh/force 0.622
           Step           Time
        7790000    15580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.80374e+03    2.64358e+04    1.80557e+04    1.67740e+03   -4.30881e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14772e+03    1.55949e+05    6.08939e+05   -3.51668e+04   -4.51260e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52260e+04   -3.69784e+06    7.23281e+05   -2.97456e+06   -1.65260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10081e+02   -2.05897e+02   -7.34263e+01    4.44708e-06


DD  step 7794999  vol min/aver 0.661  load imb.: force  3.7%  pme mesh/force 0.619
           Step           Time
        7795000    15590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.98887e+03    2.66038e+04    1.80020e+04    1.57094e+03   -4.22753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22650e+03    1.56347e+05    6.09673e+05   -3.51717e+04   -4.51340e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48409e+04   -3.69755e+06    7.24250e+05   -2.97330e+06   -1.65170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10496e+02   -2.05955e+02   -4.80988e+01    4.53359e-06


DD  step 7799999  vol min/aver 0.658  load imb.: force  4.2%  pme mesh/force 0.632
           Step           Time
        7800000    15600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48225e+03    2.59053e+04    1.79879e+04    1.52972e+03   -4.22184e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14638e+03    1.56193e+05    6.12538e+05   -3.51611e+04   -4.52135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48325e+04   -3.70411e+06    7.19046e+05   -2.98507e+06   -1.65086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08265e+02   -2.05831e+02   -2.68385e+01    4.46239e-06


DD  step 7804999  vol min/aver 0.652  load imb.: force  3.4%  pme mesh/force 0.618
           Step           Time
        7805000    15610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54565e+03    2.68295e+04    1.82176e+04    1.56766e+03   -4.25604e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17073e+03    1.56090e+05    6.13226e+05   -3.51739e+04   -4.52011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51659e+04   -3.70073e+06    7.22877e+05   -2.97785e+06   -1.65005e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09907e+02   -2.05980e+02    2.22046e-01    4.53418e-06


DD  step 7809999  vol min/aver 0.661  load imb.: force  3.9%  pme mesh/force 0.619
           Step           Time
        7810000    15620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76618e+03    2.65204e+04    1.82653e+04    1.59979e+03   -4.15337e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21467e+03    1.55835e+05    6.13716e+05   -3.51988e+04   -4.51844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46337e+04   -3.69924e+06    7.25102e+05   -2.97414e+06   -1.64921e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10861e+02   -2.06271e+02    8.06593e+01    4.50971e-06


DD  step 7814999  vol min/aver 0.659  load imb.: force  3.3%  pme mesh/force 0.609
           Step           Time
        7815000    15630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53180e+03    2.66460e+04    1.80662e+04    1.68138e+03   -4.21631e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05258e+03    1.56766e+05    6.15769e+05   -3.51640e+04   -4.52046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48485e+04   -3.69848e+06    7.25262e+05   -2.97322e+06   -1.64838e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10929e+02   -2.05864e+02    6.91449e+01    4.50370e-06


DD  step 7819999  vol min/aver 0.652  load imb.: force  5.3%  pme mesh/force 0.664
           Step           Time
        7820000    15640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50609e+03    2.67215e+04    1.81823e+04    1.57381e+03   -4.14341e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21229e+03    1.55881e+05    6.14333e+05   -3.52005e+04   -4.51963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49895e+04   -3.69957e+06    7.21877e+05   -2.97769e+06   -1.64749e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09478e+02   -2.06292e+02    4.72062e+01    4.46820e-06


DD  step 7824999  vol min/aver 0.645  load imb.: force  3.9%  pme mesh/force 0.614
           Step           Time
        7825000    15650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51362e+03    2.62425e+04    1.83668e+04    1.56045e+03   -4.13364e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09517e+03    1.56201e+05    6.11181e+05   -3.52069e+04   -4.51868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47900e+04   -3.70207e+06    7.24024e+05   -2.97804e+06   -1.64664e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10399e+02   -2.06367e+02   -2.48642e+01    4.48490e-06


DD  step 7829999  vol min/aver 0.633  load imb.: force  4.4%  pme mesh/force 0.626
           Step           Time
        7830000    15660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56094e+03    2.65668e+04    1.80125e+04    1.72892e+03   -4.20048e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01170e+03    1.56361e+05    6.11376e+05   -3.51726e+04   -4.51402e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49480e+04   -3.69682e+06    7.22110e+05   -2.97471e+06   -1.64578e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09578e+02   -2.05965e+02   -4.83541e+01    4.40711e-06


DD  step 7834999  vol min/aver 0.638  load imb.: force  4.3%  pme mesh/force 0.619
           Step           Time
        7835000    15670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55661e+03    2.65797e+04    1.80019e+04    1.60282e+03   -4.10931e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06544e+03    1.56437e+05    6.11396e+05   -3.51182e+04   -4.51459e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50108e+04   -3.69717e+06    7.22422e+05   -2.97475e+06   -1.64494e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09712e+02   -2.05329e+02   -1.13861e+01    4.60710e-06


DD  step 7839999  vol min/aver 0.659  load imb.: force  7.6%  pme mesh/force 0.644
           Step           Time
        7840000    15680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53413e+03    2.68259e+04    1.82289e+04    1.63986e+03   -4.18797e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89961e+03    1.56704e+05    6.09368e+05   -3.51805e+04   -4.51438e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48399e+04   -3.69871e+06    7.23481e+05   -2.97523e+06   -1.64413e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10166e+02   -2.06057e+02   -8.53011e+01    4.58102e-06


DD  step 7844999  vol min/aver 0.674  load imb.: force  4.2%  pme mesh/force 0.615
           Step           Time
        7845000    15690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38867e+03    2.66185e+04    1.81868e+04    1.66947e+03   -4.31283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22069e+03    1.56254e+05    6.11327e+05   -3.51523e+04   -4.51753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48339e+04   -3.70050e+06    7.22005e+05   -2.97850e+06   -1.64325e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09533e+02   -2.05727e+02   -5.40248e+00    4.34033e-06


DD  step 7849999  vol min/aver 0.645  load imb.: force  4.4%  pme mesh/force 0.624
           Step           Time
        7850000    15700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70105e+03    2.66855e+04    1.80593e+04    1.58363e+03   -4.14499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01830e+03    1.55874e+05    6.16700e+05   -3.52328e+04   -4.52430e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48793e+04   -3.70218e+06    7.19539e+05   -2.98264e+06   -1.64239e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08476e+02   -2.06669e+02    6.81206e+01    4.58570e-06


DD  step 7854999  vol min/aver 0.657  load imb.: force  4.0%  pme mesh/force 0.608
           Step           Time
        7855000    15710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70857e+03    2.65898e+04    1.83005e+04    1.66017e+03   -4.12722e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07329e+03    1.56070e+05    6.11556e+05   -3.52093e+04   -4.51648e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49413e+04   -3.69892e+06    7.24709e+05   -2.97421e+06   -1.64160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10693e+02   -2.06395e+02    1.09361e+01    4.58321e-06


DD  step 7859999  vol min/aver 0.647  load imb.: force  4.3%  pme mesh/force 0.620
           Step           Time
        7860000    15720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43656e+03    2.62873e+04    1.80114e+04    1.69345e+03   -4.12614e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10387e+03    1.56334e+05    6.15296e+05   -3.52024e+04   -4.52183e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49951e+04   -3.70100e+06    7.22750e+05   -2.97825e+06   -1.64074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09853e+02   -2.06314e+02    5.70178e+01    4.45062e-06


DD  step 7864999  vol min/aver 0.663  load imb.: force  4.9%  pme mesh/force 0.637
           Step           Time
        7865000    15730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.80988e+03    2.64774e+04    1.79198e+04    1.62085e+03   -4.06729e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18498e+03    1.56091e+05    6.11637e+05   -3.51489e+04   -4.51804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47793e+04   -3.70073e+06    7.24119e+05   -2.97661e+06   -1.63989e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10440e+02   -2.05687e+02   -4.53172e+01    4.52094e-06


DD  step 7869999  vol min/aver 0.639  load imb.: force  4.7%  pme mesh/force 0.618
           Step           Time
        7870000    15740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75022e+03    2.72972e+04    1.81900e+04    1.55122e+03   -4.13267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14019e+03    1.55871e+05    6.10085e+05   -3.51505e+04   -4.51549e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47494e+04   -3.69914e+06    7.26709e+05   -2.97243e+06   -1.63899e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11550e+02   -2.05706e+02   -4.73179e+01    4.51345e-06


DD  step 7874999  vol min/aver 0.647  load imb.: force  4.5%  pme mesh/force 0.629
           Step           Time
        7875000    15750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54920e+03    2.68245e+04    1.81574e+04    1.68338e+03   -4.12266e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15153e+03    1.56074e+05    6.12582e+05   -3.52201e+04   -4.51853e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50254e+04   -3.69983e+06    7.24817e+05   -2.97501e+06   -1.63815e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10739e+02   -2.06521e+02    5.36611e+01    4.48119e-06


DD  step 7879999  vol min/aver 0.662  load imb.: force  4.2%  pme mesh/force 0.612
           Step           Time
        7880000    15760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56034e+03    2.66243e+04    1.82889e+04    1.54001e+03   -4.25805e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09374e+03    1.56437e+05    6.13268e+05   -3.51736e+04   -4.51951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49091e+04   -3.70022e+06    7.24447e+05   -2.97577e+06   -1.63734e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10580e+02   -2.05976e+02    2.86315e+01    4.49339e-06

Writing checkpoint, step 7882450 at Tue Jan 31 16:55:39 2023



DD  step 7884999  vol min/aver 0.668  load imb.: force  4.3%  pme mesh/force 0.610
           Step           Time
        7885000    15770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67072e+03    2.65119e+04    1.80872e+04    1.56269e+03   -4.29301e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13203e+03    1.56067e+05    6.12133e+05   -3.51626e+04   -4.51906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50630e+04   -3.70129e+06    7.22686e+05   -2.97860e+06   -1.63649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09825e+02   -2.05847e+02   -2.96020e+01    4.54516e-06


DD  step 7889999  vol min/aver 0.657  load imb.: force  3.9%  pme mesh/force 0.613
           Step           Time
        7890000    15780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.83814e+03    2.68182e+04    1.82343e+04    1.60100e+03   -4.18321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97498e+03    1.56022e+05    6.12224e+05   -3.51812e+04   -4.51805e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47926e+04   -3.69991e+06    7.22536e+05   -2.97737e+06   -1.63564e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09761e+02   -2.06066e+02   -3.92182e+01    4.38910e-06


DD  step 7894999  vol min/aver 0.670  load imb.: force  6.6%  pme mesh/force 0.652
           Step           Time
        7895000    15790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22617e+03    2.67418e+04    1.81059e+04    1.69477e+03   -4.10788e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17669e+03    1.56253e+05    6.13190e+05   -3.51989e+04   -4.51863e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48673e+04   -3.69968e+06    7.24141e+05   -2.97554e+06   -1.63479e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10449e+02   -2.06272e+02    5.63096e+01    4.69170e-06


DD  step 7899999  vol min/aver 0.641  load imb.: force  3.3%  pme mesh/force 0.614
           Step           Time
        7900000    15800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.82166e+03    2.66603e+04    1.81199e+04    1.61406e+03   -4.12480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19437e+03    1.55898e+05    6.13186e+05   -3.51874e+04   -4.51886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50991e+04   -3.69958e+06    7.22486e+05   -2.97709e+06   -1.63390e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09740e+02   -2.06138e+02   -8.30058e+00    4.45655e-06


DD  step 7904999  vol min/aver 0.645  load imb.: force  4.3%  pme mesh/force 0.606
           Step           Time
        7905000    15810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44185e+03    2.68189e+04    1.83545e+04    1.69047e+03   -4.21678e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24392e+03    1.55548e+05    6.11504e+05   -3.52090e+04   -4.51859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48709e+04   -3.70154e+06    7.24685e+05   -2.97686e+06   -1.63316e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10682e+02   -2.06391e+02    2.37991e+01    4.51505e-06


DD  step 7909999  vol min/aver 0.661  load imb.: force  3.9%  pme mesh/force 0.616
           Step           Time
        7910000    15820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36509e+03    2.65217e+04    1.81192e+04    1.57416e+03   -4.22913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05791e+03    1.56237e+05    6.12254e+05   -3.51292e+04   -4.52099e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49101e+04   -3.70331e+06    7.22240e+05   -2.98107e+06   -1.63230e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09634e+02   -2.05458e+02   -5.41861e+01    4.49645e-06


DD  step 7914999  vol min/aver 0.685  load imb.: force  7.0%  pme mesh/force 0.666
           Step           Time
        7915000    15830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68407e+03    2.67292e+04    1.78979e+04    1.61200e+03   -4.19446e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06466e+03    1.56232e+05    6.13035e+05   -3.52105e+04   -4.51983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44716e+04   -3.70151e+06    7.23279e+05   -2.97823e+06   -1.63146e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10080e+02   -2.06408e+02   -5.38309e+00    4.46592e-06


DD  step 7919999  vol min/aver 0.634  load imb.: force  4.6%  pme mesh/force 0.639
           Step           Time
        7920000    15840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30016e+03    2.71072e+04    1.81501e+04    1.75624e+03   -4.05588e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19518e+03    1.55756e+05    6.12468e+05   -3.52262e+04   -4.51831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47541e+04   -3.70011e+06    7.21964e+05   -2.97814e+06   -1.63057e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09516e+02   -2.06593e+02    3.76938e+01    4.47046e-06


DD  step 7924999  vol min/aver 0.637  load imb.: force  5.2%  pme mesh/force 0.633
           Step           Time
        7925000    15850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37070e+03    2.64957e+04    1.80182e+04    1.62245e+03   -4.16664e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22721e+03    1.56409e+05    6.10431e+05   -3.51296e+04   -4.51216e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51064e+04   -3.69578e+06    7.22333e+05   -2.97344e+06   -1.62975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09674e+02   -2.05463e+02   -4.10383e+01    4.54670e-06


DD  step 7929999  vol min/aver 0.658  load imb.: force  4.6%  pme mesh/force 0.614
           Step           Time
        7930000    15860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71215e+03    2.63943e+04    1.82935e+04    1.63920e+03   -4.21917e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20841e+03    1.56561e+05    6.12468e+05   -3.51635e+04   -4.51858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48153e+04   -3.69987e+06    7.22145e+05   -2.97773e+06   -1.62888e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09593e+02   -2.05859e+02    3.07777e+01    4.54734e-06


DD  step 7934999  vol min/aver 0.654  load imb.: force  4.5%  pme mesh/force 0.631
           Step           Time
        7935000    15870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47287e+03    2.64738e+04    1.83426e+04    1.50173e+03   -4.23647e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20289e+03    1.56321e+05    6.11598e+05   -3.51234e+04   -4.51135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49813e+04   -3.69381e+06    7.22695e+05   -2.97112e+06   -1.62804e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09829e+02   -2.05390e+02    3.29410e+01    4.44302e-06


DD  step 7939999  vol min/aver 0.642  load imb.: force  3.7%  pme mesh/force 0.593
           Step           Time
        7940000    15880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63153e+03    2.65112e+04    1.80965e+04    1.66152e+03   -4.15745e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30697e+03    1.56403e+05    6.10128e+05   -3.51929e+04   -4.51524e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47218e+04   -3.69913e+06    7.22169e+05   -2.97697e+06   -1.62723e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09604e+02   -2.06203e+02    2.06133e+00    4.47299e-06


DD  step 7944999  vol min/aver 0.670  load imb.: force  4.9%  pme mesh/force 0.649
           Step           Time
        7945000    15890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61176e+03    2.61619e+04    1.82975e+04    1.59197e+03   -4.17348e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13408e+03    1.56305e+05    6.10336e+05   -3.52174e+04   -4.51599e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50115e+04   -3.69993e+06    7.22250e+05   -2.97768e+06   -1.62634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09638e+02   -2.06489e+02   -5.94997e+01    4.33364e-06


DD  step 7949999  vol min/aver 0.647  load imb.: force  6.6%  pme mesh/force 0.646
           Step           Time
        7950000    15900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74489e+03    2.67610e+04    1.81280e+04    1.67112e+03   -4.23503e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23135e+03    1.56344e+05    6.14132e+05   -3.52687e+04   -4.51927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49372e+04   -3.69883e+06    7.25616e+05   -2.97321e+06   -1.62551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11081e+02   -2.07091e+02    5.76313e+01    4.50850e-06


DD  step 7954999  vol min/aver 0.657  load imb.: force  3.5%  pme mesh/force 0.615
           Step           Time
        7955000    15910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49578e+03    2.65531e+04    1.82320e+04    1.67550e+03   -4.14861e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10292e+03    1.56142e+05    6.10761e+05   -3.51929e+04   -4.51873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48619e+04   -3.70225e+06    7.24085e+05   -2.97816e+06   -1.62468e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10425e+02   -2.06203e+02   -6.15400e+01    4.46085e-06


DD  step 7959999  vol min/aver 0.639  load imb.: force  5.3%  pme mesh/force 0.642
           Step           Time
        7960000    15920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64569e+03    2.68857e+04    1.81495e+04    1.71472e+03   -4.22835e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23874e+03    1.55886e+05    6.09324e+05   -3.51043e+04   -4.51031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50561e+04   -3.69474e+06    7.23052e+05   -2.97169e+06   -1.62375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09982e+02   -2.05167e+02    8.10817e+00    4.43221e-06


DD  step 7964999  vol min/aver 0.645  load imb.: force  4.3%  pme mesh/force 0.619
           Step           Time
        7965000    15930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39632e+03    2.67689e+04    1.81663e+04    1.56983e+03   -4.19621e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11004e+03    1.55679e+05    6.12672e+05   -3.51707e+04   -4.51797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49964e+04   -3.69998e+06    7.23952e+05   -2.97603e+06   -1.62294e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10368e+02   -2.05942e+02   -1.69658e+01    4.48695e-06


DD  step 7969999  vol min/aver 0.646  load imb.: force  4.5%  pme mesh/force 0.609
           Step           Time
        7970000    15940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.00855e+04    2.62039e+04    1.81408e+04    1.63728e+03   -4.18450e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01189e+03    1.55154e+05    6.11983e+05   -3.51726e+04   -4.51702e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48644e+04   -3.70030e+06    7.22221e+05   -2.97808e+06   -1.62205e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09626e+02   -2.05965e+02   -3.61442e+01    4.45815e-06


DD  step 7974999  vol min/aver 0.677  load imb.: force  3.3%  pme mesh/force 0.620
           Step           Time
        7975000    15950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60763e+03    2.66087e+04    1.79195e+04    1.52355e+03   -4.10868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22658e+03    1.55885e+05    6.13485e+05   -3.51606e+04   -4.51992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47939e+04   -3.70113e+06    7.20143e+05   -2.98099e+06   -1.62122e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08735e+02   -2.05825e+02    1.61336e+01    4.44334e-06


DD  step 7979999  vol min/aver 0.655  load imb.: force  4.6%  pme mesh/force 0.623
           Step           Time
        7980000    15960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70223e+03    2.63843e+04    1.80896e+04    1.60020e+03   -4.12543e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15322e+03    1.56142e+05    6.14890e+05   -3.51833e+04   -4.52056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47504e+04   -3.70016e+06    7.23974e+05   -2.97619e+06   -1.62036e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10377e+02   -2.06090e+02    6.24073e+01    4.54133e-06


DD  step 7984999  vol min/aver 0.625  load imb.: force  3.7%  pme mesh/force 0.619
           Step           Time
        7985000    15970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58544e+03    2.65682e+04    1.81526e+04    1.66176e+03   -4.16308e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22716e+03    1.55935e+05    6.11015e+05   -3.51945e+04   -4.51458e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49880e+04   -3.69780e+06    7.24782e+05   -2.97302e+06   -1.61954e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10724e+02   -2.06222e+02    1.21001e+01    4.58040e-06


DD  step 7989999  vol min/aver 0.673  load imb.: force  4.2%  pme mesh/force 0.628
           Step           Time
        7990000    15980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.85280e+03    2.64267e+04    1.80867e+04    1.60718e+03   -4.10283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20913e+03    1.56173e+05    6.11941e+05   -3.51324e+04   -4.51635e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48629e+04   -3.69843e+06    7.24381e+05   -2.97405e+06   -1.61871e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10552e+02   -2.05495e+02   -3.25017e+01    4.43928e-06


DD  step 7994999  vol min/aver 0.653  load imb.: force  4.4%  pme mesh/force 0.620
           Step           Time
        7995000    15990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44084e+03    2.63546e+04    1.80943e+04    1.62924e+03   -4.14022e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21141e+03    1.56349e+05    6.12524e+05   -3.52100e+04   -4.52092e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48985e+04   -3.70277e+06    7.23878e+05   -2.97889e+06   -1.61786e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10336e+02   -2.06403e+02    2.58610e+01    4.44773e-06


DD  step 7999999  vol min/aver 0.664  load imb.: force  4.5%  pme mesh/force 0.622
           Step           Time
        8000000    16000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48021e+03    2.68141e+04    1.82199e+04    1.70320e+03   -4.23074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22887e+03    1.55938e+05    6.11164e+05   -3.51933e+04   -4.51583e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48900e+04   -3.69882e+06    7.24346e+05   -2.97447e+06   -1.61701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10537e+02   -2.06207e+02    1.00336e+00    4.55664e-06


DD  step 8004999  vol min/aver 0.647  load imb.: force  3.5%  pme mesh/force 0.621
           Step           Time
        8005000    16010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60118e+03    2.71096e+04    1.81893e+04    1.64634e+03   -4.06589e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13612e+03    1.55718e+05    6.16169e+05   -3.51487e+04   -4.51775e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47625e+04   -3.69563e+06    7.26514e+05   -2.96912e+06   -1.61615e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11466e+02   -2.05686e+02    9.94153e+01    4.59464e-06


DD  step 8009999  vol min/aver 0.647  load imb.: force  4.2%  pme mesh/force 0.628
           Step           Time
        8010000    16020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70194e+03    2.67637e+04    1.82152e+04    1.58466e+03   -4.15982e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11749e+03    1.56171e+05    6.13412e+05   -3.51600e+04   -4.51595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50672e+04   -3.69623e+06    7.23454e+05   -2.97278e+06   -1.61530e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10155e+02   -2.05818e+02    7.48528e+01    4.43794e-06


DD  step 8014999  vol min/aver 0.656  load imb.: force  4.1%  pme mesh/force 0.625
           Step           Time
        8015000    16030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56682e+03    2.69147e+04    1.82835e+04    1.66861e+03   -4.13151e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17657e+03    1.55958e+05    6.13300e+05   -3.51625e+04   -4.51517e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51490e+04   -3.69545e+06    7.25267e+05   -2.97018e+06   -1.61442e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10932e+02   -2.05846e+02    4.22762e+01    4.55194e-06


DD  step 8019999  vol min/aver 0.672  load imb.: force  3.9%  pme mesh/force 0.608
           Step           Time
        8020000    16040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56888e+03    2.63683e+04    1.80704e+04    1.66869e+03   -4.21115e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02990e+03    1.55801e+05    6.11445e+05   -3.51953e+04   -4.51830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49446e+04   -3.70181e+06    7.22452e+05   -2.97936e+06   -1.61360e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09725e+02   -2.06230e+02   -5.77651e+01    4.48152e-06


DD  step 8024999  vol min/aver 0.663  load imb.: force  4.6%  pme mesh/force 0.626
           Step           Time
        8025000    16050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75428e+03    2.65367e+04    1.81547e+04    1.55714e+03   -4.12331e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14282e+03    1.55495e+05    6.11133e+05   -3.51992e+04   -4.51460e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48576e+04   -3.69829e+06    7.23413e+05   -2.97488e+06   -1.61281e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10137e+02   -2.06276e+02   -9.41304e+00    4.61992e-06


DD  step 8029999  vol min/aver 0.661  load imb.: force  3.9%  pme mesh/force 0.625
           Step           Time
        8030000    16060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57247e+03    2.63576e+04    1.79482e+04    1.65310e+03   -4.16199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12582e+03    1.55961e+05    6.12649e+05   -3.52279e+04   -4.52152e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48987e+04   -3.70375e+06    7.20946e+05   -2.98280e+06   -1.61192e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09079e+02   -2.06612e+02    1.17534e+01    4.53607e-06


DD  step 8034999  vol min/aver 0.647  load imb.: force  5.5%  pme mesh/force 0.635
           Step           Time
        8035000    16070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50319e+03    2.68268e+04    1.82760e+04    1.58748e+03   -4.24640e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23858e+03    1.56063e+05    6.12409e+05   -3.51744e+04   -4.51813e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48472e+04   -3.69980e+06    7.23179e+05   -2.97662e+06   -1.61099e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10037e+02   -2.05986e+02    3.66726e+01    4.49676e-06


DD  step 8039999  vol min/aver 0.667  load imb.: force  3.5%  pme mesh/force 0.619
           Step           Time
        8040000    16080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.96752e+03    2.70766e+04    1.81577e+04    1.59566e+03   -4.30391e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15689e+03    1.55360e+05    6.13151e+05   -3.51750e+04   -4.51572e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49851e+04   -3.69674e+06    7.23845e+05   -2.97290e+06   -1.61019e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10322e+02   -2.05993e+02    3.33386e+01    4.45218e-06


DD  step 8044999  vol min/aver 0.666  load imb.: force  4.7%  pme mesh/force 0.628
           Step           Time
        8045000    16090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30765e+03    2.67537e+04    1.83373e+04    1.60616e+03   -4.28042e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18526e+03    1.56531e+05    6.11558e+05   -3.52654e+04   -4.51777e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48522e+04   -3.70019e+06    7.26435e+05   -2.97375e+06   -1.60937e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11433e+02   -2.07052e+02    4.59521e+01    4.54099e-06


DD  step 8049999  vol min/aver 0.662  load imb.: force  3.1%  pme mesh/force 0.606
           Step           Time
        8050000    16100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.80147e+03    2.69516e+04    1.84462e+04    1.66189e+03   -4.21561e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07610e+03    1.55806e+05    6.08721e+05   -3.51554e+04   -4.51482e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48565e+04   -3.69987e+06    7.24877e+05   -2.97499e+06   -1.60849e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10765e+02   -2.05764e+02   -1.17136e+02    4.57875e-06


DD  step 8054999  vol min/aver 0.659  load imb.: force  4.4%  pme mesh/force 0.610
           Step           Time
        8055000    16110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29366e+03    2.65281e+04    1.82471e+04    1.52731e+03   -4.33118e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20160e+03    1.56149e+05    6.13345e+05   -3.52304e+04   -4.52125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49911e+04   -3.70252e+06    7.25358e+05   -2.97717e+06   -1.60766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10971e+02   -2.06642e+02    4.70139e+01    4.51929e-06


DD  step 8059999  vol min/aver 0.634  load imb.: force  5.2%  pme mesh/force 0.624
           Step           Time
        8060000    16120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72226e+03    2.64472e+04    1.81757e+04    1.60866e+03   -4.14576e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03075e+03    1.55959e+05    6.12976e+05   -3.51151e+04   -4.51786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50904e+04   -3.69911e+06    7.21762e+05   -2.97735e+06   -1.60679e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09429e+02   -2.05293e+02   -4.51016e+01    4.44855e-06


DD  step 8064999  vol min/aver 0.668  load imb.: force  5.0%  pme mesh/force 0.622
           Step           Time
        8065000    16130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53622e+03    2.69656e+04    1.80756e+04    1.60045e+03   -4.16171e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21959e+03    1.56034e+05    6.17488e+05   -3.51596e+04   -4.52453e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51398e+04   -3.70079e+06    7.25619e+05   -2.97517e+06   -1.60593e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11083e+02   -2.05813e+02    1.04638e+02    4.53124e-06


DD  step 8069999  vol min/aver 0.648  load imb.: force  4.6%  pme mesh/force 0.608
           Step           Time
        8070000    16140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43561e+03    2.63555e+04    1.80748e+04    1.65474e+03   -4.26128e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20418e+03    1.55811e+05    6.13551e+05   -3.51979e+04   -4.51919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48708e+04   -3.70069e+06    7.22673e+05   -2.97802e+06   -1.60507e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09820e+02   -2.06261e+02    5.04947e+01    4.46456e-06


DD  step 8074999  vol min/aver 0.674  load imb.: force  3.7%  pme mesh/force 0.618
           Step           Time
        8075000    16150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53601e+03    2.63169e+04    1.81859e+04    1.61240e+03   -4.16576e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01522e+03    1.56511e+05    6.10836e+05   -3.51804e+04   -4.51504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49242e+04   -3.69845e+06    7.22987e+05   -2.97546e+06   -1.60421e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09954e+02   -2.06056e+02   -5.93924e+01    4.54152e-06


DD  step 8079999  vol min/aver 0.664  load imb.: force  4.8%  pme mesh/force 0.630
           Step           Time
        8080000    16160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.85078e+03    2.66994e+04    1.81147e+04    1.62083e+03   -4.12939e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.31509e+03    1.55633e+05    6.11125e+05   -3.51221e+04   -4.51127e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48087e+04   -3.69436e+06    7.22991e+05   -2.97137e+06   -1.60336e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09956e+02   -2.05374e+02   -2.09835e+01    4.52717e-06


DD  step 8084999  vol min/aver 0.637  load imb.: force  4.0%  pme mesh/force 0.606
           Step           Time
        8085000    16170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53971e+03    2.65675e+04    1.82170e+04    1.62027e+03   -4.23373e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18278e+03    1.56219e+05    6.11203e+05   -3.52412e+04   -4.51509e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46556e+04   -3.69836e+06    7.24029e+05   -2.97433e+06   -1.60251e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10401e+02   -2.06768e+02    3.52614e+01    4.48018e-06


DD  step 8089999  vol min/aver 0.661  load imb.: force  3.6%  pme mesh/force 0.616
           Step           Time
        8090000    16180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62212e+03    2.60494e+04    1.80061e+04    1.59661e+03   -4.14752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96377e+03    1.55949e+05    6.08991e+05   -3.51294e+04   -4.51350e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48457e+04   -3.69976e+06    7.22521e+05   -2.97724e+06   -1.60171e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09755e+02   -2.05460e+02   -1.02030e+02    4.45403e-06


DD  step 8094999  vol min/aver 0.640  load imb.: force  5.6%  pme mesh/force 0.649
           Step           Time
        8095000    16190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69220e+03    2.63929e+04    1.82480e+04    1.67180e+03   -4.30512e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04081e+03    1.55917e+05    6.13516e+05   -3.50896e+04   -4.51543e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48097e+04   -3.69654e+06    7.23060e+05   -2.97348e+06   -1.60080e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09986e+02   -2.04995e+02    1.46856e+01    4.57959e-06


DD  step 8099999  vol min/aver 0.662  load imb.: force  5.1%  pme mesh/force 0.631
           Step           Time
        8100000    16200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48161e+03    2.64221e+04    1.81110e+04    1.64796e+03   -4.13348e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13550e+03    1.55942e+05    6.14583e+05   -3.52235e+04   -4.52234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47455e+04   -3.70263e+06    7.22341e+05   -2.98028e+06   -1.59998e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09677e+02   -2.06560e+02    2.03660e+01    4.49761e-06


DD  step 8104999  vol min/aver 0.645  load imb.: force  3.9%  pme mesh/force 0.618
           Step           Time
        8105000    16210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71747e+03    2.67332e+04    1.82102e+04    1.65179e+03   -4.28660e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21204e+03    1.56515e+05    6.14526e+05   -3.51879e+04   -4.51885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47575e+04   -3.69800e+06    7.24511e+05   -2.97349e+06   -1.59910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10608e+02   -2.06144e+02    5.89881e+01    4.52207e-06


DD  step 8109999  vol min/aver 0.636  load imb.: force  3.0%  pme mesh/force 0.613
           Step           Time
        8110000    16220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70884e+03    2.66951e+04    1.83726e+04    1.75596e+03   -4.18497e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17829e+03    1.56105e+05    6.10425e+05   -3.51203e+04   -4.51252e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47710e+04   -3.69581e+06    7.26431e+05   -2.96938e+06   -1.59830e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11431e+02   -2.05353e+02   -2.50329e+01    4.45117e-06


DD  step 8114999  vol min/aver 0.634  load imb.: force  3.5%  pme mesh/force 0.605
           Step           Time
        8115000    16230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.80710e+03    2.66450e+04    1.81238e+04    1.57170e+03   -4.22652e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04838e+03    1.55595e+05    6.05052e+05   -3.51634e+04   -4.50837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46958e+04   -3.69822e+06    7.25044e+05   -2.97317e+06   -1.59747e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10836e+02   -2.05858e+02   -1.46235e+02    4.41516e-06


DD  step 8119999  vol min/aver 0.649  load imb.: force  3.5%  pme mesh/force 0.618
           Step           Time
        8120000    16240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53964e+03    2.66845e+04    1.80828e+04    1.65187e+03   -4.18798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10989e+03    1.55828e+05    6.10853e+05   -3.51632e+04   -4.51619e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49840e+04   -3.69981e+06    7.23646e+05   -2.97616e+06   -1.59654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10237e+02   -2.05855e+02   -5.32896e+01    4.47155e-06

Writing checkpoint, step 8121050 at Tue Jan 31 17:10:39 2023



DD  step 8124999  vol min/aver 0.646  load imb.: force  3.1%  pme mesh/force 0.610
           Step           Time
        8125000    16250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50446e+03    2.65353e+04    1.80297e+04    1.57328e+03   -4.06692e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12999e+03    1.56206e+05    6.13000e+05   -3.51793e+04   -4.51929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50735e+04   -3.70048e+06    7.22342e+05   -2.97814e+06   -1.59565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09678e+02   -2.06044e+02   -6.82590e+00    4.52358e-06


DD  step 8129999  vol min/aver 0.629  load imb.: force  3.7%  pme mesh/force 0.652
           Step           Time
        8130000    16260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.80427e+03    2.64553e+04    1.82202e+04    1.53283e+03   -4.20884e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10728e+03    1.55603e+05    6.12569e+05   -3.52174e+04   -4.51804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48893e+04   -3.70029e+06    7.22413e+05   -2.97787e+06   -1.59482e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09708e+02   -2.06489e+02   -9.99991e+00    4.34124e-06


DD  step 8134999  vol min/aver 0.646  load imb.: force  4.1%  pme mesh/force 0.631
           Step           Time
        8135000    16270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17363e+03    2.71150e+04    1.81898e+04    1.59427e+03   -4.27625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05576e+03    1.55724e+05    6.13522e+05   -3.51705e+04   -4.52098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49814e+04   -3.70207e+06    7.22799e+05   -2.97927e+06   -1.59396e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09874e+02   -2.05940e+02   -6.12189e+00    4.43863e-06


DD  step 8139999  vol min/aver 0.619  load imb.: force  3.2%  pme mesh/force 0.614
           Step           Time
        8140000    16280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64701e+03    2.65996e+04    1.81136e+04    1.67253e+03   -4.21389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19309e+03    1.56414e+05    6.13714e+05   -3.52555e+04   -4.52147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50856e+04   -3.70150e+06    7.24929e+05   -2.97657e+06   -1.59313e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10787e+02   -2.06936e+02    6.49317e+01    4.48526e-06


DD  step 8144999  vol min/aver 0.675  load imb.: force  3.2%  pme mesh/force 0.619
           Step           Time
        8145000    16290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.89155e+03    2.67146e+04    1.81463e+04    1.60064e+03   -4.12020e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02350e+03    1.55480e+05    6.15809e+05   -3.52448e+04   -4.52193e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49755e+04   -3.70066e+06    7.24680e+05   -2.97598e+06   -1.59228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10680e+02   -2.06810e+02    6.76590e+01    4.41927e-06


DD  step 8149999  vol min/aver 0.657  load imb.: force  3.6%  pme mesh/force 0.613
           Step           Time
        8150000    16300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36654e+03    2.64009e+04    1.80241e+04    1.52624e+03   -4.19800e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19319e+03    1.56187e+05    6.10345e+05   -3.52101e+04   -4.51683e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48505e+04   -3.70134e+06    7.26247e+05   -2.97509e+06   -1.59151e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11352e+02   -2.06404e+02   -3.54321e+01    4.41955e-06


DD  step 8154999  vol min/aver 0.643  load imb.: force  4.9%  pme mesh/force 0.639
           Step           Time
        8155000    16310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72760e+03    2.66770e+04    1.80753e+04    1.58492e+03   -4.16098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20594e+03    1.55741e+05    6.11933e+05   -3.51656e+04   -4.51608e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51128e+04   -3.69835e+06    7.23373e+05   -2.97497e+06   -1.59064e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10120e+02   -2.05883e+02   -6.33562e+00    4.47288e-06


DD  step 8159999  vol min/aver 0.648  load imb.: force  3.9%  pme mesh/force 0.628
           Step           Time
        8160000    16320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59825e+03    2.65992e+04    1.80824e+04    1.70855e+03   -4.17799e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04957e+03    1.56055e+05    6.13458e+05   -3.51968e+04   -4.52099e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50408e+04   -3.70177e+06    7.22864e+05   -2.97891e+06   -1.58975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09902e+02   -2.06249e+02    6.45126e+00    4.55294e-06


DD  step 8164999  vol min/aver 0.664  load imb.: force  4.1%  pme mesh/force 0.618
           Step           Time
        8165000    16330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74987e+03    2.72129e+04    1.83070e+04    1.69687e+03   -4.22563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13236e+03    1.55150e+05    6.10745e+05   -3.51822e+04   -4.51597e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50613e+04   -3.69933e+06    7.23746e+05   -2.97558e+06   -1.58890e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10280e+02   -2.06077e+02    5.28583e+00    4.51846e-06


DD  step 8169999  vol min/aver 0.631  load imb.: force  4.7%  pme mesh/force 0.661
           Step           Time
        8170000    16340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.80707e+03    2.66409e+04    1.82562e+04    1.58385e+03   -4.26918e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13698e+03    1.55751e+05    6.10650e+05   -3.51440e+04   -4.51584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49816e+04   -3.69944e+06    7.22107e+05   -2.97734e+06   -1.58807e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09577e+02   -2.05631e+02   -5.83737e+01    4.52005e-06


DD  step 8174999  vol min/aver 0.619  load imb.: force  5.2%  pme mesh/force 0.627
           Step           Time
        8175000    16350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63964e+03    2.66147e+04    1.82369e+04    1.61190e+03   -4.14333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02499e+03    1.55905e+05    6.09633e+05   -3.51550e+04   -4.51558e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50563e+04   -3.70016e+06    7.20435e+05   -2.97973e+06   -1.58720e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08860e+02   -2.05759e+02   -7.03723e+01    4.51567e-06


DD  step 8179999  vol min/aver 0.647  load imb.: force  4.0%  pme mesh/force 0.612
           Step           Time
        8180000    16360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49333e+03    2.65317e+04    1.82570e+04    1.58432e+03   -4.14307e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15174e+03    1.56124e+05    6.12780e+05   -3.51919e+04   -4.51544e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49786e+04   -3.69688e+06    7.24339e+05   -2.97254e+06   -1.58639e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10534e+02   -2.06190e+02    2.98897e+01    4.60038e-06


DD  step 8184999  vol min/aver 0.668  load imb.: force  4.1%  pme mesh/force 0.606
           Step           Time
        8185000    16370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65237e+03    2.66596e+04    1.83237e+04    1.61565e+03   -4.20029e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08958e+03    1.56283e+05    6.13499e+05   -3.52396e+04   -4.52248e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46749e+04   -3.70312e+06    7.23843e+05   -2.97928e+06   -1.58552e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10321e+02   -2.06749e+02    2.64652e+01    4.37627e-06


DD  step 8189999  vol min/aver 0.660  load imb.: force  3.8%  pme mesh/force 0.619
           Step           Time
        8190000    16380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36245e+03    2.64781e+04    1.82042e+04    1.65789e+03   -4.15104e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21836e+03    1.56343e+05    6.10255e+05   -3.51609e+04   -4.51332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46346e+04   -3.69748e+06    7.25220e+05   -2.97226e+06   -1.58471e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10912e+02   -2.05828e+02    4.44907e+01    4.48375e-06


DD  step 8194999  vol min/aver 0.681  load imb.: force  3.5%  pme mesh/force 0.616
           Step           Time
        8195000    16390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27355e+03    2.67010e+04    1.79751e+04    1.52520e+03   -4.19120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02922e+03    1.56455e+05    6.10321e+05   -3.51583e+04   -4.51683e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50235e+04   -3.70087e+06    7.25212e+05   -2.97566e+06   -1.58384e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10908e+02   -2.05797e+02   -7.11881e+01    4.62603e-06


DD  step 8199999  vol min/aver 0.648  load imb.: force  3.8%  pme mesh/force 0.616
           Step           Time
        8200000    16400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73127e+03    2.64287e+04    1.82372e+04    1.58935e+03   -4.07080e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15633e+03    1.56294e+05    6.12227e+05   -3.52152e+04   -4.51751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49459e+04   -3.69918e+06    7.23833e+05   -2.97535e+06   -1.58297e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10317e+02   -2.06463e+02    1.11302e+01    4.62133e-06


DD  step 8204999  vol min/aver 0.651  load imb.: force  4.5%  pme mesh/force 0.609
           Step           Time
        8205000    16410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54614e+03    2.65694e+04    1.80274e+04    1.60001e+03   -4.23646e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21373e+03    1.56512e+05    6.11316e+05   -3.52140e+04   -4.51854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48307e+04   -3.70138e+06    7.21991e+05   -2.97939e+06   -1.58208e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09527e+02   -2.06449e+02    6.87854e+00    4.47823e-06


DD  step 8209999  vol min/aver 0.666  load imb.: force  3.7%  pme mesh/force 0.613
           Step           Time
        8210000    16420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65416e+03    2.68200e+04    1.79069e+04    1.57680e+03   -4.13815e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09852e+03    1.55831e+05    6.14090e+05   -3.52002e+04   -4.52123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48405e+04   -3.70175e+06    7.22808e+05   -2.97895e+06   -1.58125e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09877e+02   -2.06288e+02    4.63108e+01    4.57166e-06


DD  step 8214999  vol min/aver 0.683  load imb.: force  5.8%  pme mesh/force 0.678
           Step           Time
        8215000    16430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77123e+03    2.61974e+04    1.80507e+04    1.63708e+03   -4.15957e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18289e+03    1.56539e+05    6.12842e+05   -3.52011e+04   -4.51804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46462e+04   -3.69953e+06    7.22631e+05   -2.97690e+06   -1.58041e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09802e+02   -2.06298e+02    1.29755e+01    4.48419e-06


DD  step 8219999  vol min/aver 0.680  load imb.: force  4.4%  pme mesh/force 0.618
           Step           Time
        8220000    16440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61090e+03    2.65400e+04    1.81032e+04    1.60793e+03   -4.14011e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15958e+03    1.55735e+05    6.13737e+05   -3.52164e+04   -4.52165e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48643e+04   -3.70265e+06    7.23646e+05   -2.97900e+06   -1.57957e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10237e+02   -2.06478e+02    3.13953e+01    4.70407e-06


DD  step 8224999  vol min/aver 0.683  load imb.: force  3.2%  pme mesh/force 0.618
           Step           Time
        8225000    16450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.96329e+03    2.64628e+04    1.81659e+04    1.58518e+03   -4.06861e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10902e+03    1.55760e+05    6.14839e+05   -3.51954e+04   -4.51911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49946e+04   -3.69849e+06    7.25800e+05   -2.97269e+06   -1.57875e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11160e+02   -2.06232e+02    4.26678e+01    4.60599e-06


DD  step 8229999  vol min/aver 0.671  load imb.: force  4.2%  pme mesh/force 0.611
           Step           Time
        8230000    16460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45369e+03    2.64069e+04    1.77261e+04    1.61904e+03   -4.04508e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02240e+03    1.56537e+05    6.11962e+05   -3.51637e+04   -4.51724e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50296e+04   -3.69970e+06    7.23625e+05   -2.97607e+06   -1.57793e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10228e+02   -2.05861e+02    1.95493e+00    4.54139e-06


DD  step 8234999  vol min/aver 0.665  load imb.: force  4.2%  pme mesh/force 0.623
           Step           Time
        8235000    16470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73213e+03    2.65808e+04    1.82946e+04    1.61389e+03   -4.10141e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19239e+03    1.55739e+05    6.11008e+05   -3.51907e+04   -4.51540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48490e+04   -3.69868e+06    7.25806e+05   -2.97287e+06   -1.57704e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11163e+02   -2.06177e+02   -1.58201e+01    4.55211e-06


DD  step 8239999  vol min/aver 0.651  load imb.: force  4.7%  pme mesh/force 0.625
           Step           Time
        8240000    16480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46805e+03    2.65541e+04    1.81461e+04    1.69525e+03   -4.11853e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21945e+03    1.56384e+05    6.14001e+05   -3.51693e+04   -4.52112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46089e+04   -3.70133e+06    7.23124e+05   -2.97821e+06   -1.57620e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10013e+02   -2.05926e+02    5.33050e+01    4.63766e-06


DD  step 8244999  vol min/aver 0.669  load imb.: force  3.8%  pme mesh/force 0.602
           Step           Time
        8245000    16490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49694e+03    2.65074e+04    1.80504e+04    1.59008e+03   -4.15175e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15299e+03    1.56244e+05    6.10099e+05   -3.51315e+04   -4.51848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48502e+04   -3.70277e+06    7.24528e+05   -2.97824e+06   -1.57538e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10615e+02   -2.05484e+02   -7.42020e+01    4.47933e-06


DD  step 8249999  vol min/aver 0.645  load imb.: force  5.2%  pme mesh/force 0.657
           Step           Time
        8250000    16500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77957e+03    2.63628e+04    1.81099e+04    1.62785e+03   -4.15333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17910e+03    1.56283e+05    6.14107e+05   -3.52048e+04   -4.52047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49520e+04   -3.70042e+06    7.24861e+05   -2.97556e+06   -1.57447e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10758e+02   -2.06342e+02    4.79910e+01    4.52561e-06


DD  step 8254999  vol min/aver 0.624  load imb.: force  4.2%  pme mesh/force 0.619
           Step           Time
        8255000    16510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46904e+03    2.66389e+04    1.83145e+04    1.56286e+03   -4.13966e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18984e+03    1.56263e+05    6.10089e+05   -3.51701e+04   -4.51791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48052e+04   -3.70189e+06    7.24208e+05   -2.97768e+06   -1.57367e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10478e+02   -2.05935e+02   -5.70029e+01    4.55427e-06


DD  step 8259999  vol min/aver 0.599  load imb.: force  3.7%  pme mesh/force 0.611
           Step           Time
        8260000    16520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68874e+03    2.62407e+04    1.80106e+04    1.64701e+03   -4.07266e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15283e+03    1.56026e+05    6.11927e+05   -3.51541e+04   -4.51535e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51727e+04   -3.69772e+06    7.20692e+05   -2.97702e+06   -1.57279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08971e+02   -2.05749e+02    4.15280e+00    4.54405e-06


DD  step 8264999  vol min/aver 0.651  load imb.: force  3.9%  pme mesh/force 0.605
           Step           Time
        8265000    16530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71396e+03    2.63041e+04    1.81620e+04    1.58397e+03   -4.16200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23158e+03    1.56648e+05    6.13448e+05   -3.51658e+04   -4.52007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47784e+04   -3.70053e+06    7.24304e+05   -2.97622e+06   -1.57195e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10519e+02   -2.05885e+02    2.35873e+01    4.41686e-06


DD  step 8269999  vol min/aver 0.646  load imb.: force  4.8%  pme mesh/force 0.623
           Step           Time
        8270000    16540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43994e+03    2.61656e+04    1.80091e+04    1.55884e+03   -4.08009e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13072e+03    1.56356e+05    6.13805e+05   -3.51153e+04   -4.51604e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50717e+04   -3.69670e+06    7.23004e+05   -2.97369e+06   -1.57109e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09962e+02   -2.05296e+02    2.76076e+01    4.61292e-06


DD  step 8274999  vol min/aver 0.647  load imb.: force  3.9%  pme mesh/force 0.621
           Step           Time
        8275000    16550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63924e+03    2.64650e+04    1.80711e+04    1.64667e+03   -4.03668e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12286e+03    1.56685e+05    6.10890e+05   -3.52288e+04   -4.51656e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47325e+04   -3.69957e+06    7.21857e+05   -2.97771e+06   -1.57024e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09470e+02   -2.06623e+02    1.67045e+01    4.50125e-06


DD  step 8279999  vol min/aver 0.654  load imb.: force  3.9%  pme mesh/force 0.612
           Step           Time
        8280000    16560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69885e+03    2.63150e+04    1.83676e+04    1.62907e+03   -4.25125e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08344e+03    1.56281e+05    6.12809e+05   -3.51375e+04   -4.51770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49855e+04   -3.69892e+06    7.21985e+05   -2.97694e+06   -1.56937e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09525e+02   -2.05554e+02   -7.78285e+00    4.48656e-06


DD  step 8284999  vol min/aver 0.629  load imb.: force  3.6%  pme mesh/force 0.619
           Step           Time
        8285000    16570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36355e+03    2.68365e+04    1.83525e+04    1.71268e+03   -4.33501e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21626e+03    1.56030e+05    6.13032e+05   -3.52232e+04   -4.51995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47936e+04   -3.70117e+06    7.22044e+05   -2.97913e+06   -1.56850e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09550e+02   -2.06557e+02    5.87640e+01    4.49802e-06


DD  step 8289999  vol min/aver 0.639  load imb.: force  4.1%  pme mesh/force 0.619
           Step           Time
        8290000    16580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29251e+03    2.67525e+04    1.81531e+04    1.71122e+03   -4.13815e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12413e+03    1.55996e+05    6.13321e+05   -3.52193e+04   -4.52027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49286e+04   -3.70135e+06    7.20450e+05   -2.98090e+06   -1.56763e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08867e+02   -2.06512e+02    6.49552e+01    4.52500e-06


DD  step 8294999  vol min/aver 0.644  load imb.: force  6.6%  pme mesh/force 0.654
           Step           Time
        8295000    16590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41660e+03    2.65421e+04    1.84523e+04    1.62726e+03   -4.31483e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07782e+03    1.56746e+05    6.13491e+05   -3.51593e+04   -4.51952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49003e+04   -3.69974e+06    7.22509e+05   -2.97723e+06   -1.56681e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09749e+02   -2.05810e+02    2.86942e+01    4.53037e-06


DD  step 8299999  vol min/aver 0.636  load imb.: force  4.9%  pme mesh/force 0.627
           Step           Time
        8300000    16600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75619e+03    2.65220e+04    1.81368e+04    1.74017e+03   -4.11816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11850e+03    1.56087e+05    6.13083e+05   -3.51542e+04   -4.51794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51651e+04   -3.69861e+06    7.24296e+05   -2.97431e+06   -1.56594e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10516e+02   -2.05750e+02   -1.26816e+01    4.51295e-06


DD  step 8304999  vol min/aver 0.635  load imb.: force  3.9%  pme mesh/force 0.603
           Step           Time
        8305000    16610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64425e+03    2.65335e+04    1.81331e+04    1.61951e+03   -4.17530e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10382e+03    1.55598e+05    6.09799e+05   -3.51665e+04   -4.51518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49275e+04   -3.70016e+06    7.25050e+05   -2.97511e+06   -1.56509e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10839e+02   -2.05893e+02   -7.03571e+01    4.34556e-06


DD  step 8309999  vol min/aver 0.611  load imb.: force  4.4%  pme mesh/force 0.632
           Step           Time
        8310000    16620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57374e+03    2.64874e+04    1.80973e+04    1.49174e+03   -4.12001e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15111e+03    1.56094e+05    6.12592e+05   -3.51641e+04   -4.52019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49827e+04   -3.70200e+06    7.23253e+05   -2.97875e+06   -1.56423e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10068e+02   -2.05865e+02   -2.69212e+01    4.58637e-06


DD  step 8314999  vol min/aver 0.610  load imb.: force  5.6%  pme mesh/force 0.665
           Step           Time
        8315000    16630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47621e+03    2.64803e+04    1.81104e+04    1.62167e+03   -4.07817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14423e+03    1.56449e+05    6.17921e+05   -3.51562e+04   -4.52328e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48579e+04   -3.69945e+06    7.22269e+05   -2.97718e+06   -1.56336e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09647e+02   -2.05773e+02    8.25897e+01    4.39520e-06


DD  step 8319999  vol min/aver 0.630  load imb.: force  4.7%  pme mesh/force 0.621
           Step           Time
        8320000    16640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76610e+03    2.65287e+04    1.80652e+04    1.50353e+03   -4.22757e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15430e+03    1.56668e+05    6.16163e+05   -3.51811e+04   -4.52250e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48834e+04   -3.70018e+06    7.23177e+05   -2.97700e+06   -1.56249e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10036e+02   -2.06064e+02    7.25829e+01    4.65033e-06


DD  step 8324999  vol min/aver 0.608  load imb.: force  4.7%  pme mesh/force 0.630
           Step           Time
        8325000    16650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66204e+03    2.67152e+04    1.81725e+04    1.60753e+03   -4.18546e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12730e+03    1.56296e+05    6.10551e+05   -3.51480e+04   -4.51427e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48742e+04   -3.69760e+06    7.24222e+05   -2.97337e+06   -1.56169e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10484e+02   -2.05677e+02   -3.40626e+01    4.62185e-06


DD  step 8329999  vol min/aver 0.597  load imb.: force  4.1%  pme mesh/force 0.623
           Step           Time
        8330000    16660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41459e+03    2.70244e+04    1.82950e+04    1.69121e+03   -4.10936e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03759e+03    1.56738e+05    6.11094e+05   -3.51683e+04   -4.51466e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51623e+04   -3.69648e+06    7.24058e+05   -2.97242e+06   -1.56080e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10413e+02   -2.05915e+02   -5.12326e+00    4.49748e-06


DD  step 8334999  vol min/aver 0.637  load imb.: force  6.9%  pme mesh/force 0.649
           Step           Time
        8335000    16670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36163e+03    2.66967e+04    1.83646e+04    1.65801e+03   -4.22239e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16047e+03    1.56379e+05    6.11708e+05   -3.51421e+04   -4.51879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50460e+04   -3.70078e+06    7.23829e+05   -2.97695e+06   -1.55998e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10315e+02   -2.05608e+02   -5.59000e+00    4.43568e-06


DD  step 8339999  vol min/aver 0.619  load imb.: force  4.6%  pme mesh/force 0.616
           Step           Time
        8340000    16680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56349e+03    2.65108e+04    1.79502e+04    1.63530e+03   -4.22956e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02937e+03    1.56517e+05    6.13125e+05   -3.51681e+04   -4.52060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50460e+04   -3.70162e+06    7.22609e+05   -2.97901e+06   -1.55907e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09792e+02   -2.05913e+02   -2.72369e+01    4.50049e-06


DD  step 8344999  vol min/aver 0.609  load imb.: force  4.8%  pme mesh/force 0.645
           Step           Time
        8345000    16690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.87177e+03    2.64625e+04    1.81779e+04    1.64733e+03   -4.21608e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09995e+03    1.56529e+05    6.11278e+05   -3.51365e+04   -4.51671e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51136e+04   -3.69888e+06    7.23510e+05   -2.97537e+06   -1.55822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10179e+02   -2.05543e+02   -7.05133e+01    4.51573e-06


DD  step 8349999  vol min/aver 0.624  load imb.: force  3.5%  pme mesh/force 0.610
           Step           Time
        8350000    16700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76489e+03    2.66156e+04    1.82317e+04    1.57834e+03   -4.08040e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10744e+03    1.56269e+05    6.11648e+05   -3.52049e+04   -4.51604e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47932e+04   -3.69831e+06    7.23162e+05   -2.97515e+06   -1.55732e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10029e+02   -2.06343e+02   -1.09975e+00    4.63220e-06


DD  step 8354999  vol min/aver 0.641  load imb.: force  3.9%  pme mesh/force 0.618
           Step           Time
        8355000    16710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53315e+03    2.66817e+04    1.83452e+04    1.56650e+03   -4.16699e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15391e+03    1.55878e+05    6.10895e+05   -3.51941e+04   -4.51723e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50907e+04   -3.70045e+06    7.20681e+05   -2.97977e+06   -1.55647e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08966e+02   -2.06216e+02   -2.81683e+01    4.57110e-06

Writing checkpoint, step 8359800 at Tue Jan 31 17:25:39 2023



DD  step 8359999  vol min/aver 0.611  load imb.: force  3.5%  pme mesh/force 0.602
           Step           Time
        8360000    16720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71579e+03    2.68290e+04    1.83366e+04    1.55472e+03   -4.34215e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11107e+03    1.56490e+05    6.11197e+05   -3.51943e+04   -4.51776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48255e+04   -3.70024e+06    7.22998e+05   -2.97724e+06   -1.55565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09959e+02   -2.06218e+02   -1.10216e+01    4.42429e-06


DD  step 8364999  vol min/aver 0.629  load imb.: force  4.5%  pme mesh/force 0.613
           Step           Time
        8365000    16730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.86886e+03    2.69061e+04    1.81690e+04    1.55341e+03   -4.08723e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00992e+03    1.55688e+05    6.17717e+05   -3.51532e+04   -4.52390e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49302e+04   -3.70030e+06    7.23428e+05   -2.97687e+06   -1.55480e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10143e+02   -2.05738e+02    6.90321e+01    4.54996e-06


DD  step 8369999  vol min/aver 0.630  load imb.: force  4.5%  pme mesh/force 0.626
           Step           Time
        8370000    16740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67941e+03    2.64397e+04    1.81633e+04    1.70668e+03   -4.16790e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12251e+03    1.56523e+05    6.12322e+05   -3.52071e+04   -4.51959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49729e+04   -3.70103e+06    7.24528e+05   -2.97650e+06   -1.55397e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10615e+02   -2.06369e+02   -1.11008e+00    4.56407e-06


DD  step 8374999  vol min/aver 0.648  load imb.: force  4.8%  pme mesh/force 0.641
           Step           Time
        8375000    16750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50546e+03    2.67844e+04    1.79555e+04    1.67178e+03   -4.14770e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13203e+03    1.56015e+05    6.09213e+05   -3.52349e+04   -4.51589e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48100e+04   -3.70118e+06    7.22539e+05   -2.97864e+06   -1.55308e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09762e+02   -2.06694e+02   -2.18970e+01    4.63309e-06


DD  step 8379999  vol min/aver 0.625  load imb.: force  4.9%  pme mesh/force 0.659
           Step           Time
        8380000    16760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42589e+03    2.64893e+04    1.82001e+04    1.70706e+03   -4.19654e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09465e+03    1.55935e+05    6.08967e+05   -3.51287e+04   -4.51276e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49651e+04   -3.69831e+06    7.23144e+05   -2.97516e+06   -1.55228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10022e+02   -2.05451e+02   -6.84538e+01    4.53597e-06


DD  step 8384999  vol min/aver 0.644  load imb.: force  3.2%  pme mesh/force 0.616
           Step           Time
        8385000    16770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61806e+03    2.66132e+04    1.80533e+04    1.58807e+03   -4.07379e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17349e+03    1.56077e+05    6.13385e+05   -3.51555e+04   -4.52139e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48942e+04   -3.70222e+06    7.21211e+05   -2.98101e+06   -1.55139e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09193e+02   -2.05765e+02   -1.74040e+01    4.59958e-06


DD  step 8389999  vol min/aver 0.634  load imb.: force  4.0%  pme mesh/force 0.611
           Step           Time
        8390000    16780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58031e+03    2.67317e+04    1.82624e+04    1.59841e+03   -4.12481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12933e+03    1.56144e+05    6.13580e+05   -3.52742e+04   -4.52124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47049e+04   -3.70191e+06    7.25793e+05   -2.97612e+06   -1.55053e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11157e+02   -2.07154e+02    3.95367e+01    4.56597e-06


DD  step 8394999  vol min/aver 0.624  load imb.: force  4.1%  pme mesh/force 0.609
           Step           Time
        8395000    16790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48089e+03    2.65774e+04    1.80869e+04    1.66296e+03   -4.28094e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15544e+03    1.56305e+05    6.13037e+05   -3.52881e+04   -4.51915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49248e+04   -3.70049e+06    7.21881e+05   -2.97861e+06   -1.54966e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09480e+02   -2.07318e+02    1.01386e+02    4.58564e-06


DD  step 8399999  vol min/aver 0.639  load imb.: force  5.1%  pme mesh/force 0.623
           Step           Time
        8400000    16800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50047e+03    2.62413e+04    1.83621e+04    1.62415e+03   -4.28538e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12462e+03    1.55705e+05    6.09834e+05   -3.51378e+04   -4.51703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48956e+04   -3.70217e+06    7.23419e+05   -2.97875e+06   -1.54884e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10139e+02   -2.05558e+02   -7.31332e+01    4.55547e-06


DD  step 8404999  vol min/aver 0.653  load imb.: force  3.5%  pme mesh/force 0.627
           Step           Time
        8405000    16810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.83163e+03    2.66421e+04    1.81720e+04    1.66449e+03   -4.23357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09431e+03    1.56150e+05    6.13695e+05   -3.51410e+04   -4.51730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47598e+04   -3.69766e+06    7.27627e+05   -2.97004e+06   -1.54798e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11943e+02   -2.05595e+02    3.07537e+01    4.55080e-06


DD  step 8409999  vol min/aver 0.626  load imb.: force  4.2%  pme mesh/force 0.609
           Step           Time
        8410000    16820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.84698e+03    2.64807e+04    1.79196e+04    1.61904e+03   -4.03841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13125e+03    1.56153e+05    6.12724e+05   -3.51282e+04   -4.51559e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50353e+04   -3.69685e+06    7.25579e+05   -2.97127e+06   -1.54711e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11066e+02   -2.05446e+02   -2.22041e+01    4.51509e-06


DD  step 8414999  vol min/aver 0.631  load imb.: force  2.7%  pme mesh/force 0.611
           Step           Time
        8415000    16830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45714e+03    2.62406e+04    1.82542e+04    1.66352e+03   -4.17691e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09558e+03    1.56558e+05    6.14289e+05   -3.51304e+04   -4.52264e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50702e+04   -3.70232e+06    7.20952e+05   -2.98137e+06   -1.54627e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09082e+02   -2.05471e+02   -2.22014e+01    4.52724e-06


DD  step 8419999  vol min/aver 0.684  load imb.: force  3.7%  pme mesh/force 0.617
           Step           Time
        8420000    16840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66416e+03    2.64297e+04    1.81264e+04    1.55755e+03   -4.18816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98717e+03    1.56664e+05    6.12424e+05   -3.52992e+04   -4.52110e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48852e+04   -3.70285e+06    7.21024e+05   -2.98182e+06   -1.54543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09113e+02   -2.07448e+02    1.31796e+01    4.58027e-06


DD  step 8424999  vol min/aver 0.647  load imb.: force  3.8%  pme mesh/force 0.615
           Step           Time
        8425000    16850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59798e+03    2.63534e+04    1.82586e+04    1.66307e+03   -4.09602e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19445e+03    1.56159e+05    6.11305e+05   -3.51944e+04   -4.51827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49178e+04   -3.70112e+06    7.24025e+05   -2.97709e+06   -1.54458e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10399e+02   -2.06220e+02   -2.23850e+01    4.48623e-06


DD  step 8429999  vol min/aver 0.649  load imb.: force  4.5%  pme mesh/force 0.623
           Step           Time
        8430000    16860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55405e+03    2.65863e+04    1.82217e+04    1.67114e+03   -4.24476e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08567e+03    1.55898e+05    6.15527e+05   -3.51443e+04   -4.52275e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50357e+04   -3.70156e+06    7.20351e+05   -2.98121e+06   -1.54370e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08824e+02   -2.05633e+02   -2.09434e+01    4.47148e-06


DD  step 8434999  vol min/aver 0.640  load imb.: force  3.7%  pme mesh/force 0.611
           Step           Time
        8435000    16870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68733e+03    2.71207e+04    1.79590e+04    1.74625e+03   -4.15717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03590e+03    1.55875e+05    6.13275e+05   -3.52537e+04   -4.51967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48072e+04   -3.70058e+06    7.23153e+05   -2.97742e+06   -1.54284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10026e+02   -2.06914e+02    3.26356e+01    4.45164e-06


DD  step 8439999  vol min/aver 0.682  load imb.: force  4.4%  pme mesh/force 0.607
           Step           Time
        8440000    16880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48793e+03    2.64337e+04    1.81343e+04    1.67810e+03   -4.26586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14151e+03    1.56169e+05    6.12827e+05   -3.52317e+04   -4.51994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49760e+04   -3.70159e+06    7.21059e+05   -2.98053e+06   -1.54202e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09128e+02   -2.06656e+02   -1.01225e+01    4.49081e-06


DD  step 8444999  vol min/aver 0.644  load imb.: force  3.8%  pme mesh/force 0.618
           Step           Time
        8445000    16890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59357e+03    2.62642e+04    1.81584e+04    1.66550e+03   -4.09907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06169e+03    1.56089e+05    6.10885e+05   -3.51625e+04   -4.51456e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48421e+04   -3.69827e+06    7.21260e+05   -2.97701e+06   -1.54119e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09214e+02   -2.05847e+02   -7.50430e+01    4.48110e-06


DD  step 8449999  vol min/aver 0.655  load imb.: force  3.3%  pme mesh/force 0.610
           Step           Time
        8450000    16900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60169e+03    2.61894e+04    1.80278e+04    1.74641e+03   -4.14241e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16732e+03    1.56319e+05    6.10058e+05   -3.51216e+04   -4.51628e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47596e+04   -3.70067e+06    7.22978e+05   -2.97770e+06   -1.54033e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09950e+02   -2.05369e+02   -7.45517e+01    4.60787e-06


DD  step 8454999  vol min/aver 0.642  load imb.: force  3.6%  pme mesh/force 0.602
           Step           Time
        8455000    16910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31176e+03    2.66980e+04    1.78749e+04    1.61118e+03   -4.02796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21917e+03    1.56300e+05    6.10818e+05   -3.51746e+04   -4.51636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46178e+04   -3.70011e+06    7.22513e+05   -2.97760e+06   -1.53943e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09751e+02   -2.05988e+02   -1.38355e+01    4.47538e-06


DD  step 8459999  vol min/aver 0.634  load imb.: force  4.1%  pme mesh/force 0.617
           Step           Time
        8460000    16920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30814e+03    2.66460e+04    1.82728e+04    1.55494e+03   -4.20192e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.49494e+03    1.55925e+05    6.13958e+05   -3.51831e+04   -4.52302e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46837e+04   -3.70356e+06    7.25572e+05   -2.97799e+06   -1.53859e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11063e+02   -2.06087e+02    6.70297e+01    4.36532e-06


DD  step 8464999  vol min/aver 0.610  load imb.: force  3.8%  pme mesh/force 0.615
           Step           Time
        8465000    16930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71511e+03    2.63923e+04    1.80793e+04    1.54717e+03   -4.15161e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16496e+03    1.55897e+05    6.13415e+05   -3.51777e+04   -4.51494e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47461e+04   -3.69631e+06    7.22573e+05   -2.97374e+06   -1.53776e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09777e+02   -2.06025e+02    5.64749e+01    4.53854e-06


DD  step 8469999  vol min/aver 0.646  load imb.: force  4.8%  pme mesh/force 0.625
           Step           Time
        8470000    16940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31228e+03    2.63231e+04    1.82949e+04    1.58664e+03   -4.21739e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13724e+03    1.56634e+05    6.15820e+05   -3.51670e+04   -4.52166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48673e+04   -3.70007e+06    7.24907e+05   -2.97516e+06   -1.53691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10778e+02   -2.05899e+02    4.87360e+01    4.45828e-06


DD  step 8474999  vol min/aver 0.653  load imb.: force  6.2%  pme mesh/force 0.648
           Step           Time
        8475000    16950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.82415e+03    2.62351e+04    1.81110e+04    1.63988e+03   -4.18859e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07387e+03    1.56064e+05    6.10869e+05   -3.52121e+04   -4.51353e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52572e+04   -3.69686e+06    7.22609e+05   -2.97425e+06   -1.53604e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09792e+02   -2.06427e+02   -2.79209e+01    4.52771e-06


DD  step 8479999  vol min/aver 0.651  load imb.: force  4.8%  pme mesh/force 0.619
           Step           Time
        8480000    16960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67340e+03    2.70780e+04    1.80011e+04    1.62660e+03   -4.19229e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21136e+03    1.55901e+05    6.15124e+05   -3.51945e+04   -4.51682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47976e+04   -3.69579e+06    7.22896e+05   -2.97290e+06   -1.53512e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09915e+02   -2.06221e+02    9.94579e+01    4.52202e-06


DD  step 8484999  vol min/aver 0.653  load imb.: force  4.2%  pme mesh/force 0.619
           Step           Time
        8485000    16970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50201e+03    2.66194e+04    1.81447e+04    1.54417e+03   -4.18605e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17193e+03    1.56146e+05    6.10191e+05   -3.51355e+04   -4.51543e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48970e+04   -3.69954e+06    7.22700e+05   -2.97684e+06   -1.53436e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09831e+02   -2.05531e+02   -7.35282e+01    4.48592e-06


DD  step 8489999  vol min/aver 0.643  load imb.: force  3.5%  pme mesh/force 0.608
           Step           Time
        8490000    16980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72962e+03    2.64667e+04    1.80531e+04    1.56507e+03   -4.16767e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08339e+03    1.55982e+05    6.09912e+05   -3.51753e+04   -4.51655e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48664e+04   -3.70124e+06    7.21602e+05   -2.97963e+06   -1.53350e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09361e+02   -2.05996e+02   -9.16026e+01    4.46194e-06


DD  step 8494999  vol min/aver 0.672  load imb.: force  5.5%  pme mesh/force 0.643
           Step           Time
        8495000    16990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50647e+03    2.63900e+04    1.80407e+04    1.63435e+03   -4.11917e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15080e+03    1.56480e+05    6.13012e+05   -3.52129e+04   -4.52108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45457e+04   -3.70265e+06    7.24456e+05   -2.97820e+06   -1.53268e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10584e+02   -2.06437e+02    3.01004e+01    4.59505e-06


DD  step 8499999  vol min/aver 0.669  load imb.: force  4.3%  pme mesh/force 0.631
           Step           Time
        8500000    17000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28376e+03    2.64638e+04    1.82138e+04    1.62163e+03   -4.35680e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19741e+03    1.56447e+05    6.14787e+05   -3.52964e+04   -4.52576e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47553e+04   -3.70565e+06    7.24622e+05   -2.98103e+06   -1.53182e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10655e+02   -2.07416e+02    9.27276e+01    4.55143e-06


DD  step 8504999  vol min/aver 0.615  load imb.: force  3.9%  pme mesh/force 0.610
           Step           Time
        8505000    17010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69271e+03    2.67583e+04    1.81900e+04    1.46950e+03   -4.13600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21228e+03    1.55989e+05    6.10989e+05   -3.51686e+04   -4.51920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48613e+04   -3.70234e+06    7.23632e+05   -2.97871e+06   -1.53097e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10231e+02   -2.05918e+02   -2.84578e+01    4.49732e-06


DD  step 8509999  vol min/aver 0.649  load imb.: force  4.1%  pme mesh/force 0.606
           Step           Time
        8510000    17020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46135e+03    2.69622e+04    1.82560e+04    1.68101e+03   -4.18310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18424e+03    1.56498e+05    6.10056e+05   -3.51764e+04   -4.51770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50523e+04   -3.70091e+06    7.26142e+05   -2.97476e+06   -1.53007e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11307e+02   -2.06009e+02   -5.31377e+01    4.47190e-06


DD  step 8514999  vol min/aver 0.638  load imb.: force  4.4%  pme mesh/force 0.635
           Step           Time
        8515000    17030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.91658e+03    2.65449e+04    1.81206e+04    1.65857e+03   -4.03116e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19328e+03    1.56671e+05    6.11289e+05   -3.51160e+04   -4.51688e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49228e+04   -3.69871e+06    7.23999e+05   -2.97471e+06   -1.52921e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10388e+02   -2.05303e+02   -3.34666e+01    4.37959e-06


DD  step 8519999  vol min/aver 0.600  load imb.: force  4.2%  pme mesh/force 0.667
           Step           Time
        8520000    17040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66680e+03    2.65417e+04    1.79589e+04    1.67280e+03   -4.11824e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23220e+03    1.56650e+05    6.14356e+05   -3.52231e+04   -4.52242e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48297e+04   -3.70185e+06    7.22109e+05   -2.97974e+06   -1.52838e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09578e+02   -2.06556e+02    5.43253e+01    4.36532e-06


DD  step 8524999  vol min/aver 0.623  load imb.: force  4.3%  pme mesh/force 0.639
           Step           Time
        8525000    17050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60218e+03    2.63325e+04    1.81472e+04    1.58756e+03   -4.17576e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23812e+03    1.56574e+05    6.13699e+05   -3.52089e+04   -4.51993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51504e+04   -3.69998e+06    7.24896e+05   -2.97509e+06   -1.52754e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10773e+02   -2.06390e+02    6.10936e+01    4.55872e-06


DD  step 8529999  vol min/aver 0.627  load imb.: force  4.5%  pme mesh/force 0.628
           Step           Time
        8530000    17060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35854e+03    2.63906e+04    1.82510e+04    1.59519e+03   -4.18754e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03055e+03    1.56781e+05    6.13939e+05   -3.51867e+04   -4.52085e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49209e+04   -3.70096e+06    7.20945e+05   -2.98002e+06   -1.52676e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09079e+02   -2.06130e+02    2.08219e+01    4.51983e-06


DD  step 8534999  vol min/aver 0.640  load imb.: force  3.2%  pme mesh/force 0.628
           Step           Time
        8535000    17070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46993e+03    2.63150e+04    1.82150e+04    1.65453e+03   -4.17760e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24135e+03    1.56725e+05    6.09680e+05   -3.51501e+04   -4.51623e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49975e+04   -3.70026e+06    7.25503e+05   -2.97475e+06   -1.52588e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11033e+02   -2.05702e+02   -6.81566e+01    4.40252e-06


DD  step 8539999  vol min/aver 0.608  load imb.: force  4.8%  pme mesh/force 0.655
           Step           Time
        8540000    17080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46375e+03    2.64203e+04    1.81936e+04    1.66499e+03   -4.16671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03088e+03    1.56114e+05    6.10783e+05   -3.51465e+04   -4.51414e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48294e+04   -3.69795e+06    7.23698e+05   -2.97426e+06   -1.52502e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10259e+02   -2.05660e+02   -8.16488e+01    4.55390e-06


DD  step 8544999  vol min/aver 0.625  load imb.: force  4.0%  pme mesh/force 0.623
           Step           Time
        8545000    17090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54919e+03    2.68135e+04    1.83152e+04    1.66815e+03   -4.23573e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12991e+03    1.56713e+05    6.14078e+05   -3.51735e+04   -4.51888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49122e+04   -3.69811e+06    7.23573e+05   -2.97454e+06   -1.52412e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10206e+02   -2.05976e+02    2.09479e+01    4.52714e-06


DD  step 8549999  vol min/aver 0.616  load imb.: force  4.4%  pme mesh/force 0.612
           Step           Time
        8550000    17100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54450e+03    2.69585e+04    1.82078e+04    1.50686e+03   -4.11273e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09314e+03    1.56602e+05    6.12068e+05   -3.51932e+04   -4.51943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50230e+04   -3.70073e+06    7.24761e+05   -2.97597e+06   -1.52328e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10715e+02   -2.06206e+02    2.69917e+01    4.45125e-06


DD  step 8554999  vol min/aver 0.612  load imb.: force  4.4%  pme mesh/force 0.609
           Step           Time
        8555000    17110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46351e+03    2.63515e+04    1.82684e+04    1.63962e+03   -4.11397e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28370e+03    1.56241e+05    6.13525e+05   -3.52297e+04   -4.52294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46745e+04   -3.70384e+06    7.24516e+05   -2.97932e+06   -1.52245e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10610e+02   -2.06633e+02    4.90078e+01    4.56454e-06


DD  step 8559999  vol min/aver 0.619  load imb.: force  8.2%  pme mesh/force 0.657
           Step           Time
        8560000    17120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48516e+03    2.64993e+04    1.81055e+04    1.72825e+03   -4.17243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22782e+03    1.56594e+05    6.15831e+05   -3.52204e+04   -4.52046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49932e+04   -3.69839e+06    7.22979e+05   -2.97541e+06   -1.52156e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09951e+02   -2.06524e+02    7.32666e+01    4.57521e-06


DD  step 8564999  vol min/aver 0.642  load imb.: force  4.5%  pme mesh/force 0.638
           Step           Time
        8565000    17130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52426e+03    2.69666e+04    1.82823e+04    1.73416e+03   -4.24607e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18462e+03    1.56342e+05    6.12370e+05   -3.51744e+04   -4.52063e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49058e+04   -3.70174e+06    7.23272e+05   -2.97846e+06   -1.52075e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10076e+02   -2.05986e+02   -3.07398e+01    4.58285e-06


DD  step 8569999  vol min/aver 0.633  load imb.: force  3.9%  pme mesh/force 0.634
           Step           Time
        8570000    17140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57141e+03    2.60954e+04    1.79581e+04    1.54623e+03   -4.05263e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05168e+03    1.56454e+05    6.10562e+05   -3.52301e+04   -4.52011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46346e+04   -3.70452e+06    7.20970e+05   -2.98355e+06   -1.51985e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09090e+02   -2.06638e+02   -5.26009e+01    4.50647e-06


DD  step 8574999  vol min/aver 0.592  load imb.: force  2.9%  pme mesh/force 0.613
           Step           Time
        8575000    17150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45859e+03    2.63484e+04    1.80768e+04    1.69010e+03   -4.20219e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28756e+03    1.57103e+05    6.11406e+05   -3.51652e+04   -4.51996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49122e+04   -3.70204e+06    7.19766e+05   -2.98228e+06   -1.51893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08573e+02   -2.05879e+02   -5.94749e+00    4.44205e-06


DD  step 8579999  vol min/aver 0.607  load imb.: force  6.0%  pme mesh/force 0.646
           Step           Time
        8580000    17160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58715e+03    2.63875e+04    1.83209e+04    1.61465e+03   -4.30495e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13955e+03    1.56763e+05    6.16641e+05   -3.51766e+04   -4.52100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48283e+04   -3.69820e+06    7.23502e+05   -2.97469e+06   -1.51813e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10175e+02   -2.06012e+02    8.51124e+01    4.60894e-06


DD  step 8584999  vol min/aver 0.604  load imb.: force  3.9%  pme mesh/force 0.618
           Step           Time
        8585000    17170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58127e+03    2.66437e+04    1.81486e+04    1.61297e+03   -4.25063e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95716e+03    1.56091e+05    6.11748e+05   -3.51918e+04   -4.52106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49166e+04   -3.70380e+06    7.23318e+05   -2.98049e+06   -1.51733e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10096e+02   -2.06189e+02   -6.29954e+01    4.53368e-06


DD  step 8589999  vol min/aver 0.601  load imb.: force  3.5%  pme mesh/force 0.606
           Step           Time
        8590000    17180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.93912e+03    2.66918e+04    1.81524e+04    1.57951e+03   -4.17331e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03666e+03    1.56098e+05    6.13216e+05   -3.52093e+04   -4.51725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49487e+04   -3.69797e+06    7.22779e+05   -2.97519e+06   -1.51643e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09865e+02   -2.06395e+02    2.93613e+01    4.50628e-06


DD  step 8594999  vol min/aver 0.583  load imb.: force  4.0%  pme mesh/force 0.619
           Step           Time
        8595000    17190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59494e+03    2.65325e+04    1.80770e+04    1.67980e+03   -4.14712e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27168e+03    1.56356e+05    6.11010e+05   -3.51955e+04   -4.51588e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45728e+04   -3.69913e+06    7.22035e+05   -2.97709e+06   -1.51560e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09546e+02   -2.06232e+02    8.90123e+00    4.49869e-06

Writing checkpoint, step 8598700 at Tue Jan 31 17:40:39 2023



DD  step 8599999  vol min/aver 0.597  load imb.: force  4.4%  pme mesh/force 0.625
           Step           Time
        8600000    17200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16752e+03    2.63741e+04    1.79870e+04    1.57550e+03   -4.16873e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21318e+03    1.56502e+05    6.15261e+05   -3.52009e+04   -4.52666e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48513e+04   -3.70610e+06    7.19155e+05   -2.98695e+06   -1.51474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08312e+02   -2.06296e+02    3.70064e+01    4.69924e-06


DD  step 8604999  vol min/aver 0.609  load imb.: force  4.0%  pme mesh/force 0.624
           Step           Time
        8605000    17210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75560e+03    2.66394e+04    1.80132e+04    1.66552e+03   -4.10204e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18797e+03    1.55869e+05    6.15426e+05   -3.51437e+04   -4.51970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50971e+04   -3.69829e+06    7.24046e+05   -2.97424e+06   -1.51383e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10408e+02   -2.05627e+02    6.17263e+01    4.46476e-06


DD  step 8609999  vol min/aver 0.594  load imb.: force  4.4%  pme mesh/force 0.625
           Step           Time
        8610000    17220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53005e+03    2.70831e+04    1.80377e+04    1.62785e+03   -4.02177e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02204e+03    1.56179e+05    6.10874e+05   -3.50495e+04   -4.51255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49261e+04   -3.69534e+06    7.24235e+05   -2.97110e+06   -1.51307e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10489e+02   -2.04528e+02   -4.57787e+01    4.50551e-06


DD  step 8614999  vol min/aver 0.606  load imb.: force  3.5%  pme mesh/force 0.621
           Step           Time
        8615000    17230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.83310e+03    2.68962e+04    1.81551e+04    1.53653e+03   -4.26097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05487e+03    1.56276e+05    6.15366e+05   -3.51875e+04   -4.52021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47356e+04   -3.69880e+06    7.24364e+05   -2.97444e+06   -1.51216e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10545e+02   -2.06139e+02    5.90478e+01    4.43781e-06


DD  step 8619999  vol min/aver 0.616  load imb.: force  3.5%  pme mesh/force 0.614
           Step           Time
        8620000    17240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63179e+03    2.67453e+04    1.81329e+04    1.54974e+03   -4.11425e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12263e+03    1.55864e+05    6.19869e+05   -3.51482e+04   -4.52716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52430e+04   -3.70127e+06    7.24607e+05   -2.97666e+06   -1.51133e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10649e+02   -2.05680e+02    9.50941e+01    4.40042e-06


DD  step 8624999  vol min/aver 0.600  load imb.: force  3.9%  pme mesh/force 0.629
           Step           Time
        8625000    17250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76281e+03    2.67458e+04    1.80113e+04    1.66826e+03   -4.20160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96002e+03    1.56313e+05    6.10001e+05   -3.51528e+04   -4.51462e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51266e+04   -3.69838e+06    7.20955e+05   -2.97743e+06   -1.51046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09083e+02   -2.05733e+02   -6.63476e+01    4.59645e-06


DD  step 8629999  vol min/aver 0.626  load imb.: force  4.2%  pme mesh/force 0.619
           Step           Time
        8630000    17260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45906e+03    2.68704e+04    1.80667e+04    1.58254e+03   -4.17186e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10562e+03    1.55872e+05    6.13376e+05   -3.51631e+04   -4.52256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48028e+04   -3.70376e+06    7.22979e+05   -2.98078e+06   -1.50962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09951e+02   -2.05854e+02    2.83724e+01    4.54559e-06


DD  step 8634999  vol min/aver 0.605  load imb.: force  3.2%  pme mesh/force 0.642
           Step           Time
        8635000    17270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18067e+03    2.65785e+04    1.82125e+04    1.54529e+03   -4.28213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24445e+03    1.56265e+05    6.13265e+05   -3.51845e+04   -4.51852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49890e+04   -3.69971e+06    7.20434e+05   -2.97927e+06   -1.50877e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08860e+02   -2.06104e+02    4.69015e+01    4.37246e-06


DD  step 8639999  vol min/aver 0.565  load imb.: force  4.0%  pme mesh/force 0.603
           Step           Time
        8640000    17280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.79914e+03    2.67579e+04    1.84235e+04    1.69545e+03   -4.20949e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20368e+03    1.56200e+05    6.10864e+05   -3.51384e+04   -4.51040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50113e+04   -3.69279e+06    7.22745e+05   -2.97005e+06   -1.50789e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09851e+02   -2.05565e+02   -1.51539e+01    4.53652e-06


DD  step 8644999  vol min/aver 0.590  load imb.: force  5.1%  pme mesh/force 0.627
           Step           Time
        8645000    17290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64514e+03    2.68560e+04    1.83969e+04    1.58840e+03   -4.29781e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14835e+03    1.56058e+05    6.12266e+05   -3.52169e+04   -4.51710e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51302e+04   -3.69852e+06    7.24837e+05   -2.97368e+06   -1.50710e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10747e+02   -2.06484e+02    3.28285e+00    4.43983e-06


DD  step 8649999  vol min/aver 0.604  load imb.: force  3.7%  pme mesh/force 0.617
           Step           Time
        8650000    17300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74261e+03    2.65210e+04    1.81991e+04    1.53240e+03   -4.15197e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99341e+03    1.56272e+05    6.12904e+05   -3.51602e+04   -4.51977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48565e+04   -3.70106e+06    7.23308e+05   -2.97775e+06   -1.50623e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10092e+02   -2.05819e+02   -2.56848e+01    4.41918e-06


DD  step 8654999  vol min/aver 0.586  load imb.: force  3.8%  pme mesh/force 0.654
           Step           Time
        8655000    17310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45142e+03    2.64228e+04    1.82226e+04    1.62954e+03   -4.27754e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16255e+03    1.56407e+05    6.14907e+05   -3.51712e+04   -4.52276e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44337e+04   -3.70257e+06    7.23214e+05   -2.97936e+06   -1.50535e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10052e+02   -2.05949e+02    4.51876e+01    4.55108e-06


DD  step 8659999  vol min/aver 0.581  load imb.: force  4.3%  pme mesh/force 0.617
           Step           Time
        8660000    17320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64090e+03    2.66586e+04    1.81771e+04    1.65331e+03   -4.16298e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07321e+03    1.56534e+05    6.12663e+05   -3.51414e+04   -4.51788e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48684e+04   -3.69892e+06    7.23221e+05   -2.97570e+06   -1.50456e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10055e+02   -2.05601e+02    1.94329e+01    4.49154e-06


DD  step 8664999  vol min/aver 0.618  load imb.: force  3.7%  pme mesh/force 0.619
           Step           Time
        8665000    17330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50931e+03    2.66937e+04    1.80391e+04    1.54321e+03   -4.10986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14948e+03    1.55858e+05    6.10007e+05   -3.51652e+04   -4.51255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50607e+04   -3.69696e+06    7.22183e+05   -2.97478e+06   -1.50367e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09610e+02   -2.05878e+02   -3.50249e+01    4.40853e-06


DD  step 8669999  vol min/aver 0.631  load imb.: force  4.0%  pme mesh/force 0.605
           Step           Time
        8670000    17340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24185e+03    2.60899e+04    1.80266e+04    1.64242e+03   -4.02139e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01733e+03    1.56895e+05    6.17694e+05   -3.52446e+04   -4.52378e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48386e+04   -3.70060e+06    7.23279e+05   -2.97732e+06   -1.50290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10079e+02   -2.06808e+02    8.82062e+01    4.50309e-06


DD  step 8674999  vol min/aver 0.631  load imb.: force  4.2%  pme mesh/force 0.619
           Step           Time
        8675000    17350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67621e+03    2.65304e+04    1.81292e+04    1.66553e+03   -4.09355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14774e+03    1.56202e+05    6.12072e+05   -3.51382e+04   -4.51455e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48020e+04   -3.69656e+06    7.25498e+05   -2.97106e+06   -1.50207e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11031e+02   -2.05562e+02    1.93188e+01    4.50729e-06


DD  step 8679999  vol min/aver 0.626  load imb.: force  3.9%  pme mesh/force 0.621
           Step           Time
        8680000    17360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42876e+03    2.64626e+04    1.80040e+04    1.66557e+03   -4.20973e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13083e+03    1.55812e+05    6.13199e+05   -3.51977e+04   -4.52296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49856e+04   -3.70468e+06    7.22462e+05   -2.98222e+06   -1.50121e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09729e+02   -2.06258e+02    1.75368e+00    4.50773e-06


DD  step 8684999  vol min/aver 0.620  load imb.: force  3.7%  pme mesh/force 0.609
           Step           Time
        8685000    17370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30871e+03    2.63413e+04    1.80788e+04    1.56030e+03   -4.11252e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06944e+03    1.57072e+05    6.11067e+05   -3.52298e+04   -4.51703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47071e+04   -3.70017e+06    7.23019e+05   -2.97715e+06   -1.50037e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09968e+02   -2.06634e+02    8.95312e+00    4.55470e-06


DD  step 8689999  vol min/aver 0.645  load imb.: force  3.7%  pme mesh/force 0.646
           Step           Time
        8690000    17380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58839e+03    2.63426e+04    1.82155e+04    1.51654e+03   -4.17144e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94343e+03    1.56293e+05    6.09198e+05   -3.52420e+04   -4.51324e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47416e+04   -3.69882e+06    7.21637e+05   -2.97718e+06   -1.49950e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09375e+02   -2.06777e+02   -3.32771e+01    4.39050e-06


DD  step 8694999  vol min/aver 0.615  load imb.: force  4.1%  pme mesh/force 0.616
           Step           Time
        8695000    17390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.00325e+04    2.64057e+04    1.82342e+04    1.78762e+03   -4.15819e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13334e+03    1.56116e+05    6.11821e+05   -3.51764e+04   -4.51589e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50416e+04   -3.69765e+06    7.22716e+05   -2.97494e+06   -1.49860e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09838e+02   -2.06009e+02   -3.14228e+01    4.45385e-06


DD  step 8699999  vol min/aver 0.616  load imb.: force  4.2%  pme mesh/force 0.621
           Step           Time
        8700000    17400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58327e+03    2.64187e+04    1.81041e+04    1.64897e+03   -4.16891e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08781e+03    1.56060e+05    6.12311e+05   -3.52188e+04   -4.52027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50320e+04   -3.70242e+06    7.22312e+05   -2.98010e+06   -1.49779e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09665e+02   -2.06505e+02    2.80055e+01    4.43048e-06


DD  step 8704999  vol min/aver 0.621  load imb.: force  3.3%  pme mesh/force 0.614
           Step           Time
        8705000    17410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66330e+03    2.65731e+04    1.81758e+04    1.67075e+03   -3.99348e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10963e+03    1.56355e+05    6.13511e+05   -3.51472e+04   -4.52045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48279e+04   -3.70071e+06    7.22433e+05   -2.97828e+06   -1.49697e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09717e+02   -2.05668e+02   -1.25484e+00    4.48771e-06


DD  step 8709999  vol min/aver 0.668  load imb.: force  5.6%  pme mesh/force 0.630
           Step           Time
        8710000    17420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73413e+03    2.64338e+04    1.80124e+04    1.57224e+03   -4.17966e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99580e+03    1.56269e+05    6.13243e+05   -3.51561e+04   -4.52094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49077e+04   -3.70211e+06    7.23886e+05   -2.97822e+06   -1.49610e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10340e+02   -2.05772e+02   -3.47845e+01    4.42500e-06


DD  step 8714999  vol min/aver 0.627  load imb.: force  4.1%  pme mesh/force 0.608
           Step           Time
        8715000    17430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41227e+03    2.64128e+04    1.81524e+04    1.67300e+03   -4.07305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26596e+03    1.56213e+05    6.09400e+05   -3.51500e+04   -4.51361e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47451e+04   -3.69856e+06    7.23399e+05   -2.97516e+06   -1.49526e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10131e+02   -2.05700e+02   -2.16605e+01    4.60120e-06


DD  step 8719999  vol min/aver 0.640  load imb.: force  4.9%  pme mesh/force 0.629
           Step           Time
        8720000    17440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69942e+03    2.61665e+04    1.81879e+04    1.50984e+03   -4.19576e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06415e+03    1.56318e+05    6.15248e+05   -3.52295e+04   -4.52409e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47672e+04   -3.70355e+06    7.23605e+05   -2.97995e+06   -1.49440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10219e+02   -2.06631e+02    4.12590e+01    4.58190e-06


DD  step 8724999  vol min/aver 0.623  load imb.: force  4.0%  pme mesh/force 0.612
           Step           Time
        8725000    17450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.95619e+03    2.65016e+04    1.81112e+04    1.67324e+03   -3.91123e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23690e+03    1.56348e+05    6.15625e+05   -3.52041e+04   -4.52308e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46973e+04   -3.70104e+06    7.24879e+05   -2.97616e+06   -1.49355e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10765e+02   -2.06333e+02    7.75240e+01    4.45661e-06


DD  step 8729999  vol min/aver 0.655  load imb.: force  4.1%  pme mesh/force 0.615
           Step           Time
        8730000    17460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.79439e+03    2.67286e+04    1.78628e+04    1.63750e+03   -4.06958e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97846e+03    1.56199e+05    6.10795e+05   -3.51491e+04   -4.51763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49164e+04   -3.70094e+06    7.21850e+05   -2.97909e+06   -1.49269e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09467e+02   -2.05689e+02   -6.80941e+01    4.59666e-06


DD  step 8734999  vol min/aver 0.624  load imb.: force  3.9%  pme mesh/force 0.611
           Step           Time
        8735000    17470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78055e+03    2.68625e+04    1.81969e+04    1.70638e+03   -4.11050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10808e+03    1.56087e+05    6.13554e+05   -3.50737e+04   -4.51900e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.53842e+04   -3.69850e+06    7.25711e+05   -2.97279e+06   -1.49182e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11122e+02   -2.04810e+02    9.09686e+00    4.64241e-06


DD  step 8739999  vol min/aver 0.639  load imb.: force  3.5%  pme mesh/force 0.617
           Step           Time
        8740000    17480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.85417e+03    2.68324e+04    1.81626e+04    1.55256e+03   -4.12719e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18290e+03    1.55865e+05    6.12329e+05   -3.52102e+04   -4.51924e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47001e+04   -3.70109e+06    7.22850e+05   -2.97824e+06   -1.49096e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09896e+02   -2.06405e+02   -9.28040e-02    4.42824e-06


DD  step 8744999  vol min/aver 0.649  load imb.: force  3.1%  pme mesh/force 0.617
           Step           Time
        8745000    17490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23925e+03    2.72589e+04    1.81067e+04    1.63893e+03   -4.26674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.34203e+03    1.55769e+05    6.12710e+05   -3.51573e+04   -4.51399e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49666e+04   -3.69538e+06    7.23987e+05   -2.97140e+06   -1.49013e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10383e+02   -2.05785e+02    5.56385e+01    4.51518e-06


DD  step 8749999  vol min/aver 0.639  load imb.: force  4.1%  pme mesh/force 0.614
           Step           Time
        8750000    17500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.87326e+03    2.65649e+04    1.79867e+04    1.73603e+03   -4.24698e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94806e+03    1.56348e+05    6.11129e+05   -3.51529e+04   -4.51416e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51625e+04   -3.69681e+06    7.21193e+05   -2.97562e+06   -1.48925e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09185e+02   -2.05735e+02   -3.16322e+01    4.49799e-06


DD  step 8754999  vol min/aver 0.637  load imb.: force  3.5%  pme mesh/force 0.612
           Step           Time
        8755000    17510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45878e+03    2.64918e+04    1.82257e+04    1.65634e+03   -4.02708e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15793e+03    1.56234e+05    6.10945e+05   -3.51157e+04   -4.51671e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48155e+04   -3.69987e+06    7.22026e+05   -2.97784e+06   -1.48844e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09542e+02   -2.05300e+02   -6.19913e+01    4.58066e-06


DD  step 8759999  vol min/aver 0.617  load imb.: force  4.0%  pme mesh/force 0.604
           Step           Time
        8760000    17520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77503e+03    2.58998e+04    1.81357e+04    1.59545e+03   -4.16936e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27524e+03    1.56378e+05    6.19028e+05   -3.51389e+04   -4.52727e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50195e+04   -3.70247e+06    7.23378e+05   -2.97909e+06   -1.48756e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10122e+02   -2.05571e+02    8.74807e+01    4.51097e-06


DD  step 8764999  vol min/aver 0.622  load imb.: force  4.7%  pme mesh/force 0.644
           Step           Time
        8765000    17530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48632e+03    2.64005e+04    1.81815e+04    1.65302e+03   -4.12260e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17363e+03    1.56138e+05    6.11834e+05   -3.51668e+04   -4.51770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47181e+04   -3.70040e+06    7.22597e+05   -2.97781e+06   -1.48671e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09787e+02   -2.05897e+02   -3.16582e+01    4.58098e-06


DD  step 8769999  vol min/aver 0.606  load imb.: force  3.7%  pme mesh/force 0.614
           Step           Time
        8770000    17540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53246e+03    2.62691e+04    1.80856e+04    1.58568e+03   -4.16502e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01336e+03    1.56701e+05    6.08164e+05   -3.52216e+04   -4.51447e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49834e+04   -3.70053e+06    7.24227e+05   -2.97630e+06   -1.48584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10486e+02   -2.06538e+02   -1.05182e+02    4.59049e-06


DD  step 8774999  vol min/aver 0.597  load imb.: force  3.6%  pme mesh/force 0.631
           Step           Time
        8775000    17550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.79344e+03    2.65132e+04    1.81085e+04    1.60377e+03   -4.15058e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07962e+03    1.56607e+05    6.11897e+05   -3.51548e+04   -4.51539e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45419e+04   -3.69755e+06    7.22551e+05   -2.97500e+06   -1.48498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09767e+02   -2.05757e+02   -1.06182e+01    4.47936e-06


DD  step 8779999  vol min/aver 0.614  load imb.: force  3.6%  pme mesh/force 0.622
           Step           Time
        8780000    17560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58841e+03    2.62919e+04    1.81016e+04    1.55575e+03   -4.10060e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11499e+03    1.56352e+05    6.13754e+05   -3.51396e+04   -4.52092e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48187e+04   -3.70159e+06    7.21681e+05   -2.97990e+06   -1.48415e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09394e+02   -2.05579e+02    1.83044e+01    4.55944e-06


DD  step 8784999  vol min/aver 0.621  load imb.: force  3.7%  pme mesh/force 0.624
           Step           Time
        8785000    17570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71889e+03    2.69150e+04    1.81371e+04    1.63624e+03   -4.15725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21929e+03    1.55758e+05    6.12758e+05   -3.51886e+04   -4.51732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49663e+04   -3.69855e+06    7.23911e+05   -2.97464e+06   -1.48326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10351e+02   -2.06152e+02    1.35379e+01    4.47030e-06


DD  step 8789999  vol min/aver 0.622  load imb.: force  3.6%  pme mesh/force 0.616
           Step           Time
        8790000    17580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60735e+03    2.63736e+04    1.81366e+04    1.54078e+03   -4.10308e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22941e+03    1.56537e+05    6.14483e+05   -3.51771e+04   -4.51733e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48358e+04   -3.69686e+06    7.22799e+05   -2.97406e+06   -1.48245e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09874e+02   -2.06018e+02    4.87036e+01    4.53462e-06


DD  step 8794999  vol min/aver 0.609  load imb.: force  4.6%  pme mesh/force 0.634
           Step           Time
        8795000    17590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42995e+03    2.68133e+04    1.81748e+04    1.57783e+03   -4.05417e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16343e+03    1.56529e+05    6.15525e+05   -3.52393e+04   -4.52208e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48847e+04   -3.70027e+06    7.23386e+05   -2.97689e+06   -1.48156e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10125e+02   -2.06746e+02    8.96429e+01    4.43892e-06


DD  step 8799999  vol min/aver 0.616  load imb.: force  3.0%  pme mesh/force 0.616
           Step           Time
        8800000    17600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50186e+03    2.62926e+04    1.81556e+04    1.57301e+03   -4.14528e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27187e+03    1.55853e+05    6.15821e+05   -3.51827e+04   -4.52200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49640e+04   -3.70090e+06    7.21179e+05   -2.97972e+06   -1.48074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09179e+02   -2.06083e+02    7.59477e+01    4.50251e-06


DD  step 8804999  vol min/aver 0.639  load imb.: force  4.6%  pme mesh/force 0.602
           Step           Time
        8805000    17610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34820e+03    2.68274e+04    1.80866e+04    1.64488e+03   -4.13689e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09717e+03    1.56653e+05    6.11298e+05   -3.51683e+04   -4.51745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48445e+04   -3.69995e+06    7.23832e+05   -2.97612e+06   -1.47986e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10317e+02   -2.05915e+02   -1.63122e+01    4.54070e-06


DD  step 8809999  vol min/aver 0.617  load imb.: force  4.2%  pme mesh/force 0.619
           Step           Time
        8810000    17620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35676e+03    2.60517e+04    1.81776e+04    1.60020e+03   -4.10691e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.33163e+03    1.56405e+05    6.12038e+05   -3.51650e+04   -4.51540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50277e+04   -3.69768e+06    7.21233e+05   -2.97645e+06   -1.47903e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09202e+02   -2.05875e+02    4.45421e+01    4.43525e-06


DD  step 8814999  vol min/aver 0.636  load imb.: force  5.6%  pme mesh/force 0.638
           Step           Time
        8815000    17630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.79353e+03    2.64668e+04    1.81522e+04    1.46672e+03   -4.15200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15523e+03    1.56204e+05    6.09918e+05   -3.51622e+04   -4.51506e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49397e+04   -3.69927e+06    7.22676e+05   -2.97660e+06   -1.47820e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09821e+02   -2.05843e+02   -8.18922e+01    4.62243e-06


DD  step 8819999  vol min/aver 0.610  load imb.: force  3.9%  pme mesh/force 0.624
           Step           Time
        8820000    17640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66304e+03    2.67525e+04    1.80578e+04    1.66121e+03   -4.26031e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01048e+03    1.55293e+05    6.12542e+05   -3.51431e+04   -4.51838e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49917e+04   -3.70081e+06    7.24248e+05   -2.97656e+06   -1.47733e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10495e+02   -2.05619e+02   -4.32019e+01    4.48277e-06


DD  step 8824999  vol min/aver 0.602  load imb.: force  4.4%  pme mesh/force 0.617
           Step           Time
        8825000    17650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65053e+03    2.62221e+04    1.79263e+04    1.64674e+03   -4.03621e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15776e+03    1.55521e+05    6.14211e+05   -3.51939e+04   -4.52281e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49468e+04   -3.70376e+06    7.19821e+05   -2.98394e+06   -1.47646e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08597e+02   -2.06215e+02   -1.38449e+01    4.37960e-06


DD  step 8829999  vol min/aver 0.626  load imb.: force  4.7%  pme mesh/force 0.624
           Step           Time
        8830000    17660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32672e+03    2.61427e+04    1.83314e+04    1.59020e+03   -4.21326e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21360e+03    1.56837e+05    6.15236e+05   -3.51927e+04   -4.52384e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47279e+04   -3.70284e+06    7.22292e+05   -2.98055e+06   -1.47566e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09656e+02   -2.06199e+02    5.40221e+01    4.58816e-06


DD  step 8834999  vol min/aver 0.612  load imb.: force  5.4%  pme mesh/force 0.658
           Step           Time
        8835000    17670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62116e+03    2.66335e+04    1.83932e+04    1.55913e+03   -4.27958e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00039e+03    1.56198e+05    6.07987e+05   -3.52060e+04   -4.51307e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47579e+04   -3.69940e+06    7.21423e+05   -2.97798e+06   -1.47483e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09284e+02   -2.06355e+02   -7.21994e+01    4.62853e-06

Writing checkpoint, step 8837650 at Tue Jan 31 17:55:39 2023



DD  step 8839999  vol min/aver 0.634  load imb.: force  3.5%  pme mesh/force 0.624
           Step           Time
        8840000    17680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73414e+03    2.64435e+04    1.83161e+04    1.70687e+03   -4.21802e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15459e+03    1.55054e+05    6.13848e+05   -3.51650e+04   -4.51752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48359e+04   -3.69881e+06    7.25325e+05   -2.97349e+06   -1.47398e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10957e+02   -2.05876e+02   -4.59563e+00    4.59362e-06


DD  step 8844999  vol min/aver 0.606  load imb.: force  5.8%  pme mesh/force 0.632
           Step           Time
        8845000    17690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.88884e+03    2.65194e+04    1.79405e+04    1.61256e+03   -4.17817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15327e+03    1.56239e+05    6.13143e+05   -3.52096e+04   -4.52153e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49655e+04   -3.70245e+06    7.24545e+05   -2.97791e+06   -1.47310e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10622e+02   -2.06397e+02   -1.24029e+01    4.63796e-06


DD  step 8849999  vol min/aver 0.622  load imb.: force  3.5%  pme mesh/force 0.605
           Step           Time
        8850000    17700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.89055e+03    2.63225e+04    1.80355e+04    1.67251e+03   -4.22162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09475e+03    1.56396e+05    6.12525e+05   -3.51795e+04   -4.51931e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45911e+04   -3.70119e+06    7.25478e+05   -2.97571e+06   -1.47229e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11022e+02   -2.06045e+02   -3.57283e+01    4.60543e-06


DD  step 8854999  vol min/aver 0.628  load imb.: force  4.1%  pme mesh/force 0.626
           Step           Time
        8855000    17710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68786e+03    2.61940e+04    1.81883e+04    1.58530e+03   -4.19227e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21278e+03    1.55949e+05    6.11969e+05   -3.51681e+04   -4.52026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48456e+04   -3.70299e+06    7.22584e+05   -2.98040e+06   -1.47143e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09782e+02   -2.05913e+02   -3.34081e+01    4.65169e-06


DD  step 8859999  vol min/aver 0.593  load imb.: force  3.1%  pme mesh/force 0.622
           Step           Time
        8860000    17720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66958e+03    2.64111e+04    1.80966e+04    1.67127e+03   -4.11211e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15054e+03    1.55994e+05    6.13792e+05   -3.51773e+04   -4.51991e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47601e+04   -3.70066e+06    7.24654e+05   -2.97600e+06   -1.47059e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10669e+02   -2.06020e+02    4.58244e+01    4.67060e-06


DD  step 8864999  vol min/aver 0.618  load imb.: force  5.4%  pme mesh/force 0.631
           Step           Time
        8865000    17730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63467e+03    2.62230e+04    1.81230e+04    1.60891e+03   -4.06776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17847e+03    1.56702e+05    6.11671e+05   -3.51463e+04   -4.51777e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47728e+04   -3.70007e+06    7.21896e+05   -2.97817e+06   -1.46971e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09486e+02   -2.05658e+02   -6.98633e+01    4.49269e-06


DD  step 8869999  vol min/aver 0.636  load imb.: force  4.5%  pme mesh/force 0.620
           Step           Time
        8870000    17740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56528e+03    2.71678e+04    1.80588e+04    1.65557e+03   -4.06915e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30975e+03    1.55756e+05    6.12125e+05   -3.51426e+04   -4.51529e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48889e+04   -3.69697e+06    7.22967e+05   -2.97400e+06   -1.46887e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09946e+02   -2.05615e+02    1.65401e+00    4.51948e-06


DD  step 8874999  vol min/aver 0.600  load imb.: force  3.8%  pme mesh/force 0.620
           Step           Time
        8875000    17750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69603e+03    2.66768e+04    1.79766e+04    1.58294e+03   -4.15187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13238e+03    1.56191e+05    6.13282e+05   -3.51369e+04   -4.51904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48250e+04   -3.69996e+06    7.23425e+05   -2.97654e+06   -1.46804e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10142e+02   -2.05547e+02   -1.87567e+01    4.56629e-06


DD  step 8879999  vol min/aver 0.579  load imb.: force  4.5%  pme mesh/force 0.621
           Step           Time
        8880000    17760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53087e+03    2.64561e+04    1.83418e+04    1.61835e+03   -4.10851e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13583e+03    1.55926e+05    6.10172e+05   -3.51900e+04   -4.51547e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47383e+04   -3.69985e+06    7.22778e+05   -2.97708e+06   -1.46721e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09865e+02   -2.06169e+02   -4.54875e+01    4.42826e-06


DD  step 8884999  vol min/aver 0.622  load imb.: force  4.1%  pme mesh/force 0.616
           Step           Time
        8885000    17770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47697e+03    2.64282e+04    1.80020e+04    1.54832e+03   -4.09429e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15991e+03    1.55722e+05    6.13635e+05   -3.52479e+04   -4.52061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47647e+04   -3.70221e+06    7.22120e+05   -2.98009e+06   -1.46632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09582e+02   -2.06846e+02    2.34290e+01    4.44367e-06


DD  step 8889999  vol min/aver 0.645  load imb.: force  5.6%  pme mesh/force 0.631
           Step           Time
        8890000    17780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60573e+03    2.62764e+04    1.80821e+04    1.56900e+03   -4.15480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26434e+03    1.56672e+05    6.10590e+05   -3.50735e+04   -4.51446e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48169e+04   -3.69782e+06    7.23878e+05   -2.97394e+06   -1.46547e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10336e+02   -2.04807e+02   -2.15713e+01    4.53693e-06


DD  step 8894999  vol min/aver 0.615  load imb.: force  3.6%  pme mesh/force 0.617
           Step           Time
        8895000    17790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.80081e+03    2.63873e+04    1.80998e+04    1.69322e+03   -4.20461e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12192e+03    1.56044e+05    6.13566e+05   -3.52249e+04   -4.51974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48524e+04   -3.70061e+06    7.21509e+05   -2.97910e+06   -1.46458e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09320e+02   -2.06576e+02    1.82917e+01    4.67715e-06


DD  step 8899999  vol min/aver 0.627  load imb.: force  3.8%  pme mesh/force 0.608
           Step           Time
        8900000    17800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66057e+03    2.63452e+04    1.79429e+04    1.65937e+03   -4.04567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.39203e+03    1.56795e+05    6.13761e+05   -3.52014e+04   -4.52095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48948e+04   -3.70075e+06    7.22446e+05   -2.97830e+06   -1.46370e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09722e+02   -2.06301e+02    8.11425e+01    4.40073e-06


DD  step 8904999  vol min/aver 0.615  load imb.: force  3.8%  pme mesh/force 0.616
           Step           Time
        8905000    17810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48486e+03    2.65229e+04    1.81889e+04    1.63802e+03   -4.05893e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13574e+03    1.56495e+05    6.08991e+05   -3.51691e+04   -4.51391e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47962e+04   -3.69889e+06    7.25050e+05   -2.97384e+06   -1.46294e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10839e+02   -2.05924e+02   -6.94602e+01    4.49646e-06


DD  step 8909999  vol min/aver 0.598  load imb.: force  4.3%  pme mesh/force 0.613
           Step           Time
        8910000    17820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72813e+03    2.63740e+04    1.81562e+04    1.59965e+03   -4.09073e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11348e+03    1.56293e+05    6.12017e+05   -3.51652e+04   -4.51746e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46961e+04   -3.69974e+06    7.23114e+05   -2.97662e+06   -1.46204e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10009e+02   -2.05878e+02   -4.30684e+01    4.61008e-06


DD  step 8914999  vol min/aver 0.626  load imb.: force  3.6%  pme mesh/force 0.607
           Step           Time
        8915000    17830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47786e+03    2.67977e+04    1.82383e+04    1.56625e+03   -4.17243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09761e+03    1.56371e+05    6.14398e+05   -3.51774e+04   -4.52114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49722e+04   -3.70057e+06    7.24948e+05   -2.97562e+06   -1.46116e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10795e+02   -2.06021e+02    2.56372e+01    4.53997e-06


DD  step 8919999  vol min/aver 0.631  load imb.: force  4.2%  pme mesh/force 0.629
           Step           Time
        8920000    17840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70391e+03    2.71629e+04    1.80262e+04    1.64306e+03   -4.12802e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09084e+03    1.55703e+05    6.12363e+05   -3.51604e+04   -4.51621e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48070e+04   -3.69800e+06    7.25360e+05   -2.97264e+06   -1.46036e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10972e+02   -2.05822e+02   -8.81265e+00    4.46348e-06


DD  step 8924999  vol min/aver 0.610  load imb.: force  3.7%  pme mesh/force 0.618
           Step           Time
        8925000    17850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.82211e+03    2.64300e+04    1.78624e+04    1.59068e+03   -4.08791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95094e+03    1.55818e+05    6.10852e+05   -3.51908e+04   -4.51696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47608e+04   -3.70115e+06    7.22415e+05   -2.97873e+06   -1.45947e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09709e+02   -2.06178e+02   -5.07942e+01    4.41957e-06


DD  step 8929999  vol min/aver 0.654  load imb.: force  4.0%  pme mesh/force 0.627
           Step           Time
        8930000    17860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72537e+03    2.63831e+04    1.82324e+04    1.62536e+03   -4.18799e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21523e+03    1.56201e+05    6.10884e+05   -3.51900e+04   -4.51517e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46493e+04   -3.69863e+06    7.23155e+05   -2.97547e+06   -1.45864e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10026e+02   -2.06168e+02   -2.15487e+01    4.44103e-06


DD  step 8934999  vol min/aver 0.607  load imb.: force  3.8%  pme mesh/force 0.614
           Step           Time
        8935000    17870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35749e+03    2.64860e+04    1.81125e+04    1.61914e+03   -4.04316e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13243e+03    1.56347e+05    6.15145e+05   -3.51751e+04   -4.52072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48994e+04   -3.69984e+06    7.22524e+05   -2.97732e+06   -1.45780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09756e+02   -2.05994e+02    5.74762e+01    4.54204e-06


DD  step 8939999  vol min/aver 0.632  load imb.: force  3.7%  pme mesh/force 0.626
           Step           Time
        8940000    17880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.81029e+03    2.67429e+04    1.80590e+04    1.68923e+03   -4.22927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95337e+03    1.56284e+05    6.10267e+05   -3.51172e+04   -4.51463e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50030e+04   -3.69816e+06    7.27914e+05   -2.97025e+06   -1.45694e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12066e+02   -2.05317e+02   -1.03406e+02    4.62109e-06


DD  step 8944999  vol min/aver 0.597  load imb.: force  4.2%  pme mesh/force 0.621
           Step           Time
        8945000    17890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58493e+03    2.68163e+04    1.79755e+04    1.67132e+03   -4.09959e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15181e+03    1.56112e+05    6.12734e+05   -3.51594e+04   -4.51830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50642e+04   -3.69945e+06    7.24007e+05   -2.97544e+06   -1.45609e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10392e+02   -2.05811e+02    1.71473e+01    4.53759e-06


DD  step 8949999  vol min/aver 0.602  load imb.: force  4.2%  pme mesh/force 0.617
           Step           Time
        8950000    17900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77217e+03    2.67705e+04    1.81258e+04    1.63845e+03   -4.17608e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10480e+03    1.56294e+05    6.13463e+05   -3.51287e+04   -4.51695e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50074e+04   -3.69707e+06    7.23641e+05   -2.97343e+06   -1.45519e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10235e+02   -2.05452e+02    3.71054e+01    4.44490e-06


DD  step 8954999  vol min/aver 0.601  load imb.: force  4.5%  pme mesh/force 0.619
           Step           Time
        8955000    17910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29533e+03    2.67276e+04    1.81159e+04    1.53772e+03   -4.23479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97269e+03    1.56785e+05    6.14370e+05   -3.52175e+04   -4.52007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49806e+04   -3.69974e+06    7.20341e+05   -2.97940e+06   -1.45437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08820e+02   -2.06490e+02    2.81523e+01    4.47916e-06


DD  step 8959999  vol min/aver 0.598  load imb.: force  3.1%  pme mesh/force 0.621
           Step           Time
        8960000    17920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65393e+03    2.71213e+04    1.80899e+04    1.56653e+03   -4.10135e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03915e+03    1.55710e+05    6.08765e+05   -3.51311e+04   -4.51271e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49004e+04   -3.69810e+06    7.24852e+05   -2.97325e+06   -1.45360e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10754e+02   -2.05480e+02   -7.99537e+01    4.55706e-06


DD  step 8964999  vol min/aver 0.614  load imb.: force  3.8%  pme mesh/force 0.627
           Step           Time
        8965000    17930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53973e+03    2.63959e+04    1.79265e+04    1.68590e+03   -4.04015e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09058e+03    1.55808e+05    6.08993e+05   -3.51734e+04   -4.51566e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48835e+04   -3.70155e+06    7.21201e+05   -2.98035e+06   -1.45272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09189e+02   -2.05974e+02   -8.88289e+01    4.47183e-06


DD  step 8969999  vol min/aver 0.608  load imb.: force  3.1%  pme mesh/force 0.621
           Step           Time
        8970000    17940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64483e+03    2.66311e+04    1.81565e+04    1.66646e+03   -4.19834e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19167e+03    1.56288e+05    6.13017e+05   -3.51571e+04   -4.51628e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48363e+04   -3.69720e+06    7.22672e+05   -2.97453e+06   -1.45188e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09819e+02   -2.05783e+02    1.54201e+01    4.65915e-06


DD  step 8974999  vol min/aver 0.592  load imb.: force  4.0%  pme mesh/force 0.641
           Step           Time
        8975000    17950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59723e+03    2.67631e+04    1.81104e+04    1.69963e+03   -3.98329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16583e+03    1.55844e+05    6.12309e+05   -3.51917e+04   -4.51707e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51642e+04   -3.69859e+06    7.23099e+05   -2.97549e+06   -1.45102e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10002e+02   -2.06188e+02    2.94291e+01    4.57973e-06


DD  step 8979999  vol min/aver 0.638  load imb.: force  3.6%  pme mesh/force 0.608
           Step           Time
        8980000    17960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63784e+03    2.66159e+04    1.83113e+04    1.67566e+03   -4.13537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08787e+03    1.55710e+05    6.13447e+05   -3.52462e+04   -4.52132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49698e+04   -3.70225e+06    7.22530e+05   -2.97972e+06   -1.45014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09758e+02   -2.06827e+02    1.30208e+01    4.41066e-06


DD  step 8984999  vol min/aver 0.648  load imb.: force  5.6%  pme mesh/force 0.693
           Step           Time
        8985000    17970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66739e+03    2.70907e+04    1.79528e+04    1.53200e+03   -4.25189e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17817e+03    1.55159e+05    6.11343e+05   -3.51254e+04   -4.51481e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50105e+04   -3.69826e+06    7.23122e+05   -2.97513e+06   -1.44931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10012e+02   -2.05413e+02   -1.68931e+01    4.51310e-06


DD  step 8989999  vol min/aver 0.637  load imb.: force  3.7%  pme mesh/force 0.618
           Step           Time
        8990000    17980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55055e+03    2.63591e+04    1.79455e+04    1.61299e+03   -4.16108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07044e+03    1.56008e+05    6.13903e+05   -3.51912e+04   -4.52022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47759e+04   -3.70135e+06    7.18479e+05   -2.98287e+06   -1.44841e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08022e+02   -2.06182e+02    9.86758e+00    4.40523e-06


DD  step 8994999  vol min/aver 0.621  load imb.: force  6.7%  pme mesh/force 0.625
           Step           Time
        8995000    17990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67521e+03    2.64062e+04    1.78607e+04    1.66987e+03   -4.08594e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15926e+03    1.55362e+05    6.15098e+05   -3.52207e+04   -4.52217e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47891e+04   -3.70246e+06    7.19763e+05   -2.98270e+06   -1.44755e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08572e+02   -2.06528e+02    2.85808e+01    4.41945e-06


DD  step 8999999  vol min/aver 0.622  load imb.: force  3.4%  pme mesh/force 0.614
           Step           Time
        9000000    18000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72085e+03    2.69853e+04    1.80734e+04    1.67349e+03   -4.17769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08100e+03    1.55352e+05    6.15710e+05   -3.51577e+04   -4.51898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48695e+04   -3.69785e+06    7.24514e+05   -2.97333e+06   -1.44675e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10609e+02   -2.05790e+02    7.85170e+01    4.65135e-06


DD  step 9004999  vol min/aver 0.613  load imb.: force  4.7%  pme mesh/force 0.630
           Step           Time
        9005000    18010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43733e+03    2.65671e+04    1.81426e+04    1.58810e+03   -4.09575e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16213e+03    1.55768e+05    6.14828e+05   -3.51681e+04   -4.52307e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47424e+04   -3.70310e+06    7.24417e+05   -2.97868e+06   -1.44590e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10567e+02   -2.05912e+02    1.88558e+01    4.53273e-06


DD  step 9009999  vol min/aver 0.601  load imb.: force  3.1%  pme mesh/force 0.607
           Step           Time
        9010000    18020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64754e+03    2.68247e+04    1.82911e+04    1.49761e+03   -4.14969e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06394e+03    1.55558e+05    6.12628e+05   -3.51765e+04   -4.51972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49055e+04   -3.70162e+06    7.21868e+05   -2.97976e+06   -1.44507e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09475e+02   -2.06010e+02   -3.66401e+01    4.53159e-06


DD  step 9014999  vol min/aver 0.604  load imb.: force  3.6%  pme mesh/force 0.617
           Step           Time
        9015000    18030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52234e+03    2.66834e+04    1.82438e+04    1.68315e+03   -4.05119e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30547e+03    1.55792e+05    6.12825e+05   -3.51859e+04   -4.51811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48297e+04   -3.69946e+06    7.24001e+05   -2.97546e+06   -1.44418e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10389e+02   -2.06121e+02    4.46347e+01    4.54820e-06


DD  step 9019999  vol min/aver 0.613  load imb.: force  3.6%  pme mesh/force 0.628
           Step           Time
        9020000    18040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67177e+03    2.67369e+04    1.79616e+04    1.55382e+03   -4.12024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17039e+03    1.55982e+05    6.10773e+05   -3.51415e+04   -4.51704e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47563e+04   -3.70070e+06    7.23058e+05   -2.97764e+06   -1.44331e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09985e+02   -2.05601e+02   -3.42210e+01    4.47563e-06


DD  step 9024999  vol min/aver 0.590  load imb.: force  4.4%  pme mesh/force 0.601
           Step           Time
        9025000    18050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62313e+03    2.66601e+04    1.79377e+04    1.52658e+03   -4.17133e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12079e+03    1.55770e+05    6.15006e+05   -3.52587e+04   -4.52018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46288e+04   -3.70033e+06    7.22312e+05   -2.97802e+06   -1.44249e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09665e+02   -2.06973e+02    6.36666e+01    4.50246e-06


DD  step 9029999  vol min/aver 0.576  load imb.: force  3.6%  pme mesh/force 0.624
           Step           Time
        9030000    18060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67261e+03    2.64413e+04    1.81836e+04    1.64544e+03   -4.18505e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19186e+03    1.55742e+05    6.19334e+05   -3.51994e+04   -4.52659e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48579e+04   -3.70191e+06    7.22504e+05   -2.97940e+06   -1.44157e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09747e+02   -2.06279e+02    1.18079e+02    4.42371e-06


DD  step 9034999  vol min/aver 0.620  load imb.: force  7.0%  pme mesh/force 0.662
           Step           Time
        9035000    18070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45595e+03    2.67019e+04    1.79345e+04    1.58231e+03   -4.09683e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10187e+03    1.56323e+05    6.13271e+05   -3.52155e+04   -4.52005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47905e+04   -3.70120e+06    7.24974e+05   -2.97623e+06   -1.44075e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10806e+02   -2.06467e+02    1.72721e+01    4.46870e-06


DD  step 9039999  vol min/aver 0.611  load imb.: force  3.8%  pme mesh/force 0.612
           Step           Time
        9040000    18080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51977e+03    2.69534e+04    1.82454e+04    1.56823e+03   -4.14634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95750e+03    1.56124e+05    6.12803e+05   -3.51773e+04   -4.51794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47677e+04   -3.69932e+06    7.23341e+05   -2.97598e+06   -1.43989e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10106e+02   -2.06020e+02   -1.27422e+01    4.45419e-06


DD  step 9044999  vol min/aver 0.597  load imb.: force  4.8%  pme mesh/force 0.651
           Step           Time
        9045000    18090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69356e+03    2.70306e+04    1.80137e+04    1.64373e+03   -4.14895e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02588e+03    1.56057e+05    6.13555e+05   -3.52023e+04   -4.51756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46048e+04   -3.69829e+06    7.22128e+05   -2.97616e+06   -1.43899e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09586e+02   -2.06312e+02    1.13402e+01    4.46979e-06


DD  step 9049999  vol min/aver 0.598  load imb.: force  4.9%  pme mesh/force 0.634
           Step           Time
        9050000    18100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65798e+03    2.60609e+04    1.80940e+04    1.76576e+03   -4.23450e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07466e+03    1.55629e+05    6.12475e+05   -3.51076e+04   -4.51820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50991e+04   -3.70069e+06    7.21763e+05   -2.97893e+06   -1.43818e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09429e+02   -2.05206e+02   -4.51832e+01    4.44276e-06


DD  step 9054999  vol min/aver 0.617  load imb.: force  4.5%  pme mesh/force 0.639
           Step           Time
        9055000    18110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72194e+03    2.66004e+04    1.81044e+04    1.60874e+03   -4.22318e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15299e+03    1.56030e+05    6.10194e+05   -3.51789e+04   -4.51245e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47721e+04   -3.69667e+06    7.23830e+05   -2.97284e+06   -1.43736e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10316e+02   -2.06038e+02    7.27081e-02    4.58078e-06


DD  step 9059999  vol min/aver 0.606  load imb.: force  4.2%  pme mesh/force 0.619
           Step           Time
        9060000    18120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50231e+03    2.63383e+04    1.82585e+04    1.62208e+03   -4.21637e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13918e+03    1.56033e+05    6.10303e+05   -3.52252e+04   -4.51558e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49600e+04   -3.69987e+06    7.20890e+05   -2.97898e+06   -1.43649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09055e+02   -2.06581e+02   -1.91676e+00    4.44780e-06


DD  step 9064999  vol min/aver 0.612  load imb.: force  4.9%  pme mesh/force 0.635
           Step           Time
        9065000    18130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55474e+03    2.67789e+04    1.78917e+04    1.55176e+03   -4.19653e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28783e+03    1.55580e+05    6.10728e+05   -3.52571e+04   -4.51996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45792e+04   -3.70447e+06    7.21487e+05   -2.98298e+06   -1.43560e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09311e+02   -2.06954e+02   -2.26268e+01    4.51038e-06


DD  step 9069999  vol min/aver 0.645  load imb.: force  4.2%  pme mesh/force 0.652
           Step           Time
        9070000    18140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54566e+03    2.66687e+04    1.83076e+04    1.66803e+03   -4.29036e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05719e+03    1.55309e+05    6.12737e+05   -3.51678e+04   -4.51476e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48236e+04   -3.69710e+06    7.23058e+05   -2.97404e+06   -1.43472e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09985e+02   -2.05909e+02    3.29792e+01    4.36752e-06


DD  step 9074999  vol min/aver 0.649  load imb.: force  3.3%  pme mesh/force 0.606
           Step           Time
        9075000    18150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63128e+03    2.64157e+04    1.81472e+04    1.70919e+03   -4.22473e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.38641e+03    1.55167e+05    6.14700e+05   -3.51989e+04   -4.52445e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47250e+04   -3.70499e+06    7.24257e+05   -2.98073e+06   -1.43392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10499e+02   -2.06273e+02    4.96692e+01    4.32256e-06

Writing checkpoint, step 9076850 at Tue Jan 31 18:10:39 2023



DD  step 9079999  vol min/aver 0.606  load imb.: force  4.1%  pme mesh/force 0.633
           Step           Time
        9080000    18160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.08521e+03    2.68517e+04    1.79674e+04    1.68696e+03   -4.10074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25007e+03    1.56332e+05    6.13347e+05   -3.52027e+04   -4.52138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49268e+04   -3.70224e+06    7.22441e+05   -2.97979e+06   -1.43303e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09720e+02   -2.06316e+02    6.51610e+01    4.52777e-06


DD  step 9084999  vol min/aver 0.626  load imb.: force  3.9%  pme mesh/force 0.618
           Step           Time
        9085000    18170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54594e+03    2.65813e+04    1.78458e+04    1.58346e+03   -4.17922e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28746e+03    1.56014e+05    6.13110e+05   -3.51778e+04   -4.51828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51241e+04   -3.69954e+06    7.25070e+05   -2.97448e+06   -1.43219e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10847e+02   -2.06025e+02    4.32849e+01    4.56708e-06


DD  step 9089999  vol min/aver 0.632  load imb.: force  4.1%  pme mesh/force 0.610
           Step           Time
        9090000    18180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42562e+03    2.66525e+04    1.81861e+04    1.66693e+03   -4.04478e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13537e+03    1.55893e+05    6.16028e+05   -3.51551e+04   -4.51937e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50619e+04   -3.69752e+06    7.26834e+05   -2.97068e+06   -1.43137e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11604e+02   -2.05761e+02    7.96689e+01    4.47127e-06


DD  step 9094999  vol min/aver 0.642  load imb.: force  4.0%  pme mesh/force 0.611
           Step           Time
        9095000    18190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66394e+03    2.66840e+04    1.80899e+04    1.57318e+03   -4.19299e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17412e+03    1.55860e+05    6.10563e+05   -3.51916e+04   -4.51285e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48613e+04   -3.69676e+06    7.23781e+05   -2.97298e+06   -1.43047e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10295e+02   -2.06187e+02   -1.58115e+00    4.49769e-06


DD  step 9099999  vol min/aver 0.659  load imb.: force  3.2%  pme mesh/force 0.621
           Step           Time
        9100000    18200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49626e+03    2.68300e+04    1.81527e+04    1.61285e+03   -4.12570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30104e+03    1.55535e+05    6.12338e+05   -3.51261e+04   -4.51526e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50094e+04   -3.69724e+06    7.21808e+05   -2.97543e+06   -1.42960e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09449e+02   -2.05421e+02    1.23457e+01    4.45191e-06


DD  step 9104999  vol min/aver 0.639  load imb.: force  4.4%  pme mesh/force 0.626
           Step           Time
        9105000    18210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37425e+03    2.64232e+04    1.78829e+04    1.51102e+03   -4.22082e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19016e+03    1.55841e+05    6.11130e+05   -3.51632e+04   -4.51887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48462e+04   -3.70305e+06    7.21153e+05   -2.98190e+06   -1.42880e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09168e+02   -2.05855e+02   -2.87325e+01    4.41573e-06


DD  step 9109999  vol min/aver 0.668  load imb.: force  3.3%  pme mesh/force 0.613
           Step           Time
        9110000    18220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58379e+03    2.62683e+04    1.81340e+04    1.60442e+03   -4.12076e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11337e+03    1.56089e+05    6.14479e+05   -3.52140e+04   -4.52229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50089e+04   -3.70234e+06    7.22512e+05   -2.97983e+06   -1.42794e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09751e+02   -2.06449e+02    6.44140e+01    4.39531e-06


DD  step 9114999  vol min/aver 0.666  load imb.: force  3.9%  pme mesh/force 0.623
           Step           Time
        9115000    18230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45803e+03    2.69218e+04    1.79923e+04    1.55321e+03   -4.05042e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14625e+03    1.55948e+05    6.11132e+05   -3.51990e+04   -4.52028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49660e+04   -3.70341e+06    7.23851e+05   -2.97956e+06   -1.42705e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10325e+02   -2.06274e+02    5.05728e+00    4.49883e-06


DD  step 9119999  vol min/aver 0.616  load imb.: force  3.1%  pme mesh/force 0.621
           Step           Time
        9120000    18240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55255e+03    2.63953e+04    1.81903e+04    1.60960e+03   -4.09620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20643e+03    1.56390e+05    6.12606e+05   -3.52338e+04   -4.51925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47740e+04   -3.70085e+06    7.21500e+05   -2.97935e+06   -1.42620e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09317e+02   -2.06681e+02    3.61507e+01    4.45178e-06


DD  step 9124999  vol min/aver 0.649  load imb.: force  4.8%  pme mesh/force 0.658
           Step           Time
        9125000    18250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65879e+03    2.61189e+04    1.80130e+04    1.58411e+03   -4.11391e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25674e+03    1.56188e+05    6.13385e+05   -3.51308e+04   -4.51969e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47888e+04   -3.70094e+06    7.24276e+05   -2.97666e+06   -1.42540e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10507e+02   -2.05476e+02    3.87547e+01    4.50176e-06


DD  step 9129999  vol min/aver 0.639  load imb.: force  4.0%  pme mesh/force 0.610
           Step           Time
        9130000    18260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72114e+03    2.65853e+04    1.78453e+04    1.61152e+03   -4.15183e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12343e+03    1.55815e+05    6.14254e+05   -3.52247e+04   -4.52160e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48676e+04   -3.70215e+06    7.21096e+05   -2.98106e+06   -1.42451e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09143e+02   -2.06575e+02    3.51331e+01    4.59982e-06


DD  step 9134999  vol min/aver 0.629  load imb.: force  4.0%  pme mesh/force 0.612
           Step           Time
        9135000    18270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64081e+03    2.69688e+04    1.79452e+04    1.60677e+03   -4.13682e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09062e+03    1.55133e+05    6.16063e+05   -3.51806e+04   -4.52266e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48701e+04   -3.70166e+06    7.24467e+05   -2.97719e+06   -1.42368e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10589e+02   -2.06059e+02    2.47477e+01    4.54462e-06


DD  step 9139999  vol min/aver 0.652  load imb.: force  4.7%  pme mesh/force 0.663
           Step           Time
        9140000    18280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68693e+03    2.68023e+04    1.82545e+04    1.56973e+03   -4.15155e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06004e+03    1.55539e+05    6.11967e+05   -3.52304e+04   -4.51639e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50271e+04   -3.69886e+06    7.24759e+05   -2.97411e+06   -1.42283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10714e+02   -2.06642e+02    3.84369e+01    4.51443e-06


DD  step 9144999  vol min/aver 0.653  load imb.: force  4.5%  pme mesh/force 0.624
           Step           Time
        9145000    18290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40413e+03    2.69799e+04    1.81022e+04    1.69855e+03   -4.11987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22621e+03    1.55704e+05    6.10590e+05   -3.52174e+04   -4.51740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47524e+04   -3.70128e+06    7.23023e+05   -2.97826e+06   -1.42191e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09970e+02   -2.06489e+02    8.84094e-01    4.60133e-06


DD  step 9149999  vol min/aver 0.647  load imb.: force  5.1%  pme mesh/force 0.628
           Step           Time
        9150000    18300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.81246e+03    2.63670e+04    1.80469e+04    1.66327e+03   -4.22516e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12458e+03    1.56568e+05    6.13864e+05   -3.51909e+04   -4.51922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48748e+04   -3.69932e+06    7.23972e+05   -2.97535e+06   -1.42105e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10377e+02   -2.06178e+02    4.71388e+01    4.34867e-06


DD  step 9154999  vol min/aver 0.650  load imb.: force  4.5%  pme mesh/force 0.637
           Step           Time
        9155000    18310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56470e+03    2.65383e+04    1.79749e+04    1.67175e+03   -3.97696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18874e+03    1.56059e+05    6.15153e+05   -3.52291e+04   -4.52230e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49034e+04   -3.70145e+06    7.24136e+05   -2.97731e+06   -1.42026e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10447e+02   -2.06626e+02    4.21373e+01    4.54211e-06


DD  step 9159999  vol min/aver 0.619  load imb.: force  3.4%  pme mesh/force 0.629
           Step           Time
        9160000    18320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73129e+03    2.69091e+04    1.80950e+04    1.64105e+03   -4.14587e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07759e+03    1.55878e+05    6.09261e+05   -3.51943e+04   -4.51417e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46923e+04   -3.69922e+06    7.24792e+05   -2.97443e+06   -1.41941e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10728e+02   -2.06218e+02   -3.34471e+01    4.41991e-06


DD  step 9164999  vol min/aver 0.642  load imb.: force  4.2%  pme mesh/force 0.606
           Step           Time
        9165000    18330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.92400e+03    2.69000e+04    1.81087e+04    1.60703e+03   -4.12986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12237e+03    1.56005e+05    6.12613e+05   -3.51895e+04   -4.51969e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48097e+04   -3.70092e+06    7.23751e+05   -2.97717e+06   -1.41850e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10282e+02   -2.06163e+02   -4.63602e+00    4.46519e-06


DD  step 9169999  vol min/aver 0.584  load imb.: force  4.0%  pme mesh/force 0.625
           Step           Time
        9170000    18340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60119e+03    2.60993e+04    1.81459e+04    1.70899e+03   -4.09566e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07417e+03    1.56263e+05    6.15840e+05   -3.51923e+04   -4.52507e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48804e+04   -3.70375e+06    7.22273e+05   -2.98148e+06   -1.41771e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09648e+02   -2.06195e+02    9.04134e+00    4.47020e-06


DD  step 9174999  vol min/aver 0.649  load imb.: force  3.2%  pme mesh/force 0.627
           Step           Time
        9175000    18350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51289e+03    2.70247e+04    1.81170e+04    1.63662e+03   -4.14136e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17997e+03    1.55920e+05    6.12821e+05   -3.52010e+04   -4.51793e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47065e+04   -3.69935e+06    7.21061e+05   -2.97829e+06   -1.41680e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09128e+02   -2.06297e+02    1.19279e+01    4.47199e-06


DD  step 9179999  vol min/aver 0.639  load imb.: force  3.6%  pme mesh/force 0.616
           Step           Time
        9180000    18360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54234e+03    2.62170e+04    1.81880e+04    1.72013e+03   -4.30479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22138e+03    1.55839e+05    6.15137e+05   -3.52230e+04   -4.52103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47766e+04   -3.70092e+06    7.21297e+05   -2.97962e+06   -1.41601e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09230e+02   -2.06555e+02    1.01462e+02    4.43350e-06


DD  step 9184999  vol min/aver 0.640  load imb.: force  4.7%  pme mesh/force 0.637
           Step           Time
        9185000    18370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48911e+03    2.60998e+04    1.81731e+04    1.78075e+03   -4.35553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16615e+03    1.55490e+05    6.10506e+05   -3.51571e+04   -4.51545e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48119e+04   -3.70045e+06    7.20284e+05   -2.98016e+06   -1.41517e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08796e+02   -2.05784e+02   -5.62850e+01    4.59940e-06


DD  step 9189999  vol min/aver 0.624  load imb.: force  3.9%  pme mesh/force 0.621
           Step           Time
        9190000    18380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26725e+03    2.64950e+04    1.79193e+04    1.57661e+03   -4.08589e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21755e+03    1.55864e+05    6.12165e+05   -3.52158e+04   -4.52012e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49165e+04   -3.70300e+06    7.20258e+05   -2.98274e+06   -1.41430e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08784e+02   -2.06470e+02   -1.61700e+01    4.51322e-06


DD  step 9194999  vol min/aver 0.652  load imb.: force  4.1%  pme mesh/force 0.625
           Step           Time
        9195000    18390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36995e+03    2.65453e+04    1.80362e+04    1.46647e+03   -4.26670e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.36088e+03    1.55615e+05    6.12534e+05   -3.51714e+04   -4.51698e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48855e+04   -3.69961e+06    7.23216e+05   -2.97639e+06   -1.41347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10052e+02   -2.05950e+02    1.54961e+01    4.56212e-06


DD  step 9199999  vol min/aver 0.625  load imb.: force  5.2%  pme mesh/force 0.643
           Step           Time
        9200000    18400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48566e+03    2.64965e+04    1.79626e+04    1.69088e+03   -4.13444e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14943e+03    1.56275e+05    6.09801e+05   -3.52149e+04   -4.51594e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49771e+04   -3.70045e+06    7.22572e+05   -2.97788e+06   -1.41263e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09776e+02   -2.06460e+02   -4.44420e+01    4.56587e-06


DD  step 9204999  vol min/aver 0.616  load imb.: force  5.8%  pme mesh/force 0.724
           Step           Time
        9205000    18410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55618e+03    2.66923e+04    1.82055e+04    1.51757e+03   -4.20994e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23377e+03    1.56377e+05    6.12828e+05   -3.51812e+04   -4.51945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47881e+04   -3.70064e+06    7.23222e+05   -2.97742e+06   -1.41178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10055e+02   -2.06065e+02    6.62970e+00    4.54128e-06


DD  step 9209999  vol min/aver 0.657  load imb.: force  4.3%  pme mesh/force 0.626
           Step           Time
        9210000    18420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48731e+03    2.65287e+04    1.82762e+04    1.52278e+03   -4.15465e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13100e+03    1.56367e+05    6.09653e+05   -3.51700e+04   -4.51450e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48404e+04   -3.69902e+06    7.22658e+05   -2.97636e+06   -1.41091e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09813e+02   -2.05934e+02   -2.70312e+01    4.48536e-06


DD  step 9214999  vol min/aver 0.646  load imb.: force  3.2%  pme mesh/force 0.616
           Step           Time
        9215000    18430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55495e+03    2.62464e+04    1.79562e+04    1.58456e+03   -4.12555e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01346e+03    1.55751e+05    6.12929e+05   -3.51898e+04   -4.51885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47258e+04   -3.70141e+06    7.21420e+05   -2.97998e+06   -1.41012e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09283e+02   -2.06166e+02   -2.86873e+01    4.50996e-06


DD  step 9219999  vol min/aver 0.622  load imb.: force  4.3%  pme mesh/force 0.614
           Step           Time
        9220000    18440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49010e+03    2.65046e+04    1.82412e+04    1.64363e+03   -4.16696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12125e+03    1.55908e+05    6.11437e+05   -3.51914e+04   -4.51767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48655e+04   -3.70082e+06    7.20482e+05   -2.98034e+06   -1.40920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08881e+02   -2.06185e+02   -4.69428e+01    4.39840e-06


DD  step 9224999  vol min/aver 0.657  load imb.: force  3.7%  pme mesh/force 0.631
           Step           Time
        9225000    18450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58528e+03    2.63292e+04    1.82425e+04    1.71256e+03   -4.12885e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30622e+03    1.55255e+05    6.14600e+05   -3.51955e+04   -4.52071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49282e+04   -3.70108e+06    7.23376e+05   -2.97770e+06   -1.40839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10121e+02   -2.06232e+02    9.40285e+01    4.43550e-06


DD  step 9229999  vol min/aver 0.646  load imb.: force  3.3%  pme mesh/force 0.632
           Step           Time
        9230000    18460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59529e+03    2.63944e+04    1.80007e+04    1.54121e+03   -4.05783e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08852e+03    1.55888e+05    6.14306e+05   -3.52481e+04   -4.52173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50096e+04   -3.70221e+06    7.24007e+05   -2.97820e+06   -1.40756e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10392e+02   -2.06848e+02    5.29422e+01    4.41753e-06


DD  step 9234999  vol min/aver 0.620  load imb.: force  5.8%  pme mesh/force 0.630
           Step           Time
        9235000    18470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54539e+03    2.66669e+04    1.81153e+04    1.55090e+03   -3.97549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08737e+03    1.55762e+05    6.11601e+05   -3.51737e+04   -4.51748e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49173e+04   -3.70038e+06    7.21012e+05   -2.97937e+06   -1.40667e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09108e+02   -2.05977e+02   -3.56583e+01    4.40199e-06


DD  step 9239999  vol min/aver 0.647  load imb.: force  3.9%  pme mesh/force 0.633
           Step           Time
        9240000    18480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.81387e+03    2.66824e+04    1.82000e+04    1.60931e+03   -4.20324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25154e+03    1.55954e+05    6.09615e+05   -3.51453e+04   -4.51340e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46526e+04   -3.69797e+06    7.22936e+05   -2.97504e+06   -1.40586e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09932e+02   -2.05646e+02   -2.34071e+01    4.39108e-06


DD  step 9244999  vol min/aver 0.665  load imb.: force  3.5%  pme mesh/force 0.645
           Step           Time
        9245000    18490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76532e+03    2.64031e+04    1.81606e+04    1.71137e+03   -4.07352e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10129e+03    1.56074e+05    6.13421e+05   -3.51830e+04   -4.51794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48137e+04   -3.69875e+06    7.21653e+05   -2.97710e+06   -1.40496e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09382e+02   -2.06086e+02    1.67812e+01    4.45559e-06


DD  step 9249999  vol min/aver 0.641  load imb.: force  3.6%  pme mesh/force 0.624
           Step           Time
        9250000    18500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67326e+03    2.66874e+04    1.81121e+04    1.55116e+03   -4.07619e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22677e+03    1.56510e+05    6.14215e+05   -3.51832e+04   -4.51744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47009e+04   -3.69702e+06    7.24148e+05   -2.97288e+06   -1.40415e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10452e+02   -2.06089e+02    5.82384e+01    4.54241e-06


DD  step 9254999  vol min/aver 0.648  load imb.: force  3.6%  pme mesh/force 0.613
           Step           Time
        9255000    18510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52859e+03    2.69755e+04    1.81137e+04    1.63569e+03   -4.06410e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.37408e+03    1.55819e+05    6.12091e+05   -3.51637e+04   -4.51390e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48085e+04   -3.69579e+06    7.24868e+05   -2.97092e+06   -1.40332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10761e+02   -2.05861e+02    2.45413e+01    4.48599e-06


DD  step 9259999  vol min/aver 0.652  load imb.: force  4.1%  pme mesh/force 0.607
           Step           Time
        9260000    18520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69115e+03    2.66554e+04    1.82038e+04    1.64386e+03   -4.13238e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17220e+03    1.56199e+05    6.13061e+05   -3.51571e+04   -4.52063e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50717e+04   -3.70122e+06    7.24468e+05   -2.97675e+06   -1.40249e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10589e+02   -2.05784e+02   -1.35156e+01    4.41057e-06


DD  step 9264999  vol min/aver 0.661  load imb.: force  3.6%  pme mesh/force 0.626
           Step           Time
        9265000    18530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58486e+03    2.68202e+04    1.79956e+04    1.63467e+03   -3.98531e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16680e+03    1.56195e+05    6.14350e+05   -3.51557e+04   -4.51922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49409e+04   -3.69867e+06    7.22484e+05   -2.97619e+06   -1.40163e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09739e+02   -2.05767e+02    3.85305e+01    4.42394e-06


DD  step 9269999  vol min/aver 0.650  load imb.: force  3.5%  pme mesh/force 0.681
           Step           Time
        9270000    18540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.83894e+03    2.63777e+04    1.82310e+04    1.52001e+03   -4.15296e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07315e+03    1.55761e+05    6.13899e+05   -3.52029e+04   -4.52218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50198e+04   -3.70282e+06    7.23451e+05   -2.97937e+06   -1.40077e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10153e+02   -2.06319e+02   -1.30798e+00    4.37304e-06


DD  step 9274999  vol min/aver 0.651  load imb.: force  5.7%  pme mesh/force 0.651
           Step           Time
        9275000    18550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61380e+03    2.61568e+04    1.82368e+04    1.56032e+03   -4.28312e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09193e+03    1.55549e+05    6.11588e+05   -3.51621e+04   -4.51593e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49970e+04   -3.69958e+06    7.24424e+05   -2.97516e+06   -1.39997e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10570e+02   -2.05843e+02   -1.01830e+01    4.52643e-06


DD  step 9279999  vol min/aver 0.641  load imb.: force  3.5%  pme mesh/force 0.603
           Step           Time
        9280000    18560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53555e+03    2.66849e+04    1.80778e+04    1.56357e+03   -4.18599e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11720e+03    1.56006e+05    6.15395e+05   -3.52123e+04   -4.52099e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50132e+04   -3.69999e+06    7.23052e+05   -2.97694e+06   -1.39907e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09982e+02   -2.06429e+02    5.83929e+01    4.42795e-06


DD  step 9284999  vol min/aver 0.664  load imb.: force  4.0%  pme mesh/force 0.618
           Step           Time
        9285000    18570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52171e+03    2.68767e+04    1.78948e+04    1.59786e+03   -4.15177e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11408e+03    1.55582e+05    6.15015e+05   -3.51861e+04   -4.52532e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49102e+04   -3.70514e+06    7.23891e+05   -2.98125e+06   -1.39822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10342e+02   -2.06123e+02    1.78787e+01    4.43371e-06


DD  step 9289999  vol min/aver 0.635  load imb.: force  3.4%  pme mesh/force 0.610
           Step           Time
        9290000    18580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54948e+03    2.63900e+04    1.78690e+04    1.66411e+03   -4.07518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23751e+03    1.56501e+05    6.14469e+05   -3.51625e+04   -4.52264e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49826e+04   -3.70222e+06    7.22778e+05   -2.97944e+06   -1.39737e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09865e+02   -2.05847e+02   -1.36657e+01    4.44819e-06


DD  step 9294999  vol min/aver 0.641  load imb.: force  5.3%  pme mesh/force 0.643
           Step           Time
        9295000    18590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43379e+03    2.65339e+04    1.80954e+04    1.61052e+03   -4.08069e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18366e+03    1.55851e+05    6.07580e+05   -3.51747e+04   -4.51123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48395e+04   -3.69835e+06    7.21960e+05   -2.97639e+06   -1.39652e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09514e+02   -2.05989e+02   -7.94367e+01    4.30945e-06


DD  step 9299999  vol min/aver 0.672  load imb.: force  4.3%  pme mesh/force 0.633
           Step           Time
        9300000    18600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70828e+03    2.67438e+04    1.80138e+04    1.63438e+03   -4.17380e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93039e+03    1.56373e+05    6.10514e+05   -3.51771e+04   -4.51213e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49459e+04   -3.69561e+06    7.23247e+05   -2.97237e+06   -1.39563e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10066e+02   -2.06017e+02   -1.70638e+01    4.35761e-06


DD  step 9304999  vol min/aver 0.629  load imb.: force  4.9%  pme mesh/force 0.636
           Step           Time
        9305000    18610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53416e+03    2.65660e+04    1.81521e+04    1.68835e+03   -4.12665e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02679e+03    1.55603e+05    6.13336e+05   -3.51556e+04   -4.51866e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50322e+04   -3.70000e+06    7.21444e+05   -2.97856e+06   -1.39478e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09293e+02   -2.05766e+02   -2.89913e+01    4.34158e-06


DD  step 9309999  vol min/aver 0.669  load imb.: force  3.7%  pme mesh/force 0.637
           Step           Time
        9310000    18620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.84727e+03    2.68581e+04    1.81626e+04    1.49607e+03   -4.14309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97347e+03    1.56296e+05    6.12189e+05   -3.51989e+04   -4.51986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48995e+04   -3.70148e+06    7.25150e+05   -2.97633e+06   -1.39393e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10881e+02   -2.06272e+02   -4.68547e+01    4.31690e-06


DD  step 9314999  vol min/aver 0.670  load imb.: force  4.3%  pme mesh/force 0.621
           Step           Time
        9315000    18630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42025e+03    2.65464e+04    1.78980e+04    1.72923e+03   -4.08804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14060e+03    1.56196e+05    6.13839e+05   -3.51686e+04   -4.51750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48612e+04   -3.69812e+06    7.22903e+05   -2.97522e+06   -1.39312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09918e+02   -2.05917e+02    5.33245e+01    4.65285e-06

Writing checkpoint, step 9315450 at Tue Jan 31 18:25:39 2023



DD  step 9319999  vol min/aver 0.650  load imb.: force  3.9%  pme mesh/force 0.610
           Step           Time
        9320000    18640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56785e+03    2.66603e+04    1.80352e+04    1.56131e+03   -4.02894e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05388e+03    1.55705e+05    6.14350e+05   -3.51588e+04   -4.51666e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48863e+04   -3.69703e+06    7.21280e+05   -2.97575e+06   -1.39228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09222e+02   -2.05804e+02    2.56951e+01    4.62450e-06


DD  step 9324999  vol min/aver 0.673  load imb.: force  3.9%  pme mesh/force 0.622
           Step           Time
        9325000    18650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77304e+03    2.66030e+04    1.81128e+04    1.66037e+03   -4.05475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15418e+03    1.55758e+05    6.15968e+05   -3.51945e+04   -4.52241e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47759e+04   -3.70086e+06    7.21845e+05   -2.97901e+06   -1.39139e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09465e+02   -2.06221e+02    5.44363e+01    4.37280e-06


DD  step 9329999  vol min/aver 0.645  load imb.: force  4.9%  pme mesh/force 0.622
           Step           Time
        9330000    18660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78344e+03    2.65997e+04    1.81554e+04    1.64417e+03   -4.14194e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24752e+03    1.56591e+05    6.12831e+05   -3.51966e+04   -4.51483e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50006e+04   -3.69531e+06    7.23657e+05   -2.97166e+06   -1.39051e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10242e+02   -2.06246e+02    6.61605e+01    4.50971e-06


DD  step 9334999  vol min/aver 0.684  load imb.: force  3.8%  pme mesh/force 0.618
           Step           Time
        9335000    18670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.83308e+03    2.66848e+04    1.77964e+04    1.64056e+03   -4.12845e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18279e+03    1.55637e+05    6.12517e+05   -3.52108e+04   -4.51700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49595e+04   -3.69909e+06    7.23153e+05   -2.97594e+06   -1.38963e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10025e+02   -2.06412e+02    2.60037e+01    4.38666e-06


DD  step 9339999  vol min/aver 0.643  load imb.: force  4.2%  pme mesh/force 0.618
           Step           Time
        9340000    18680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58361e+03    2.70133e+04    1.79529e+04    1.77488e+03   -4.04455e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05312e+03    1.55718e+05    6.14402e+05   -3.51480e+04   -4.51772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49681e+04   -3.69745e+06    7.23985e+05   -2.97346e+06   -1.38881e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10382e+02   -2.05677e+02    3.61263e+01    4.43207e-06


DD  step 9344999  vol min/aver 0.665  load imb.: force  4.7%  pme mesh/force 0.627
           Step           Time
        9345000    18690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.79869e+03    2.70051e+04    1.80380e+04    1.56792e+03   -4.29909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09538e+03    1.55006e+05    6.06795e+05   -3.51462e+04   -4.51065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50489e+04   -3.69874e+06    7.24663e+05   -2.97408e+06   -1.38800e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10673e+02   -2.05656e+02   -1.05868e+02    4.44235e-06


DD  step 9349999  vol min/aver 0.646  load imb.: force  3.9%  pme mesh/force 0.645
           Step           Time
        9350000    18700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.79777e+03    2.66789e+04    1.81473e+04    1.62057e+03   -3.97996e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06609e+03    1.55096e+05    6.11382e+05   -3.51720e+04   -4.51628e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49635e+04   -3.69968e+06    7.23602e+05   -2.97607e+06   -1.38713e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10218e+02   -2.05958e+02   -5.17752e+01    4.43607e-06


DD  step 9354999  vol min/aver 0.649  load imb.: force  3.3%  pme mesh/force 0.612
           Step           Time
        9355000    18710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68346e+03    2.66388e+04    1.79118e+04    1.63790e+03   -4.15166e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97935e+03    1.55836e+05    6.10862e+05   -3.51786e+04   -4.51752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48491e+04   -3.70146e+06    7.22904e+05   -2.97855e+06   -1.38625e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09919e+02   -2.06035e+02   -3.69916e+01    4.56770e-06


DD  step 9359999  vol min/aver 0.659  load imb.: force  4.7%  pme mesh/force 0.636
           Step           Time
        9360000    18720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44879e+03    2.67888e+04    1.80148e+04    1.61673e+03   -4.02772e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14264e+03    1.55677e+05    6.11272e+05   -3.51749e+04   -4.51537e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48951e+04   -3.69872e+06    7.22755e+05   -2.97596e+06   -1.38544e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09855e+02   -2.05992e+02   -8.19638e+00    4.44956e-06


DD  step 9364999  vol min/aver 0.645  load imb.: force  4.7%  pme mesh/force 0.638
           Step           Time
        9365000    18730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25857e+03    2.66509e+04    1.82037e+04    1.57233e+03   -4.13471e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27455e+03    1.55799e+05    6.09458e+05   -3.51798e+04   -4.51745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45915e+04   -3.70296e+06    7.21238e+05   -2.98172e+06   -1.38457e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09205e+02   -2.06049e+02   -1.00125e+02    4.48591e-06


DD  step 9369999  vol min/aver 0.660  load imb.: force  6.2%  pme mesh/force 0.646
           Step           Time
        9370000    18740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64725e+03    2.66867e+04    1.82965e+04    1.72793e+03   -4.07368e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04416e+03    1.55578e+05    6.15224e+05   -3.51713e+04   -4.52067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47459e+04   -3.69996e+06    7.22518e+05   -2.97744e+06   -1.38373e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09753e+02   -2.05950e+02    5.45073e+01    4.59650e-06


DD  step 9374999  vol min/aver 0.643  load imb.: force  7.6%  pme mesh/force 0.674
           Step           Time
        9375000    18750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31836e+03    2.62092e+04    1.82955e+04    1.58682e+03   -4.15412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12108e+03    1.55976e+05    6.11936e+05   -3.52087e+04   -4.52100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45833e+04   -3.70434e+06    7.23100e+05   -2.98124e+06   -1.38293e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10003e+02   -2.06387e+02   -4.59668e+00    4.52234e-06


DD  step 9379999  vol min/aver 0.666  load imb.: force  4.0%  pme mesh/force 0.614
           Step           Time
        9380000    18760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28253e+03    2.65311e+04    1.79513e+04    1.71376e+03   -4.11279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23882e+03    1.55985e+05    6.16385e+05   -3.51923e+04   -4.52093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48481e+04   -3.69930e+06    7.23761e+05   -2.97554e+06   -1.38204e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10286e+02   -2.06196e+02    1.04497e+02    4.41502e-06


DD  step 9384999  vol min/aver 0.651  load imb.: force  3.7%  pme mesh/force 0.627
           Step           Time
        9385000    18770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45337e+03    2.69691e+04    1.82229e+04    1.59303e+03   -4.26238e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02992e+03    1.55812e+05    6.13478e+05   -3.51168e+04   -4.52040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47836e+04   -3.70144e+06    7.21468e+05   -2.97997e+06   -1.38120e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09303e+02   -2.05313e+02   -2.21896e+01    4.43244e-06


DD  step 9389999  vol min/aver 0.642  load imb.: force  4.2%  pme mesh/force 0.621
           Step           Time
        9390000    18780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56917e+03    2.70256e+04    1.81794e+04    1.67744e+03   -4.09364e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06497e+03    1.55396e+05    6.15946e+05   -3.51708e+04   -4.52220e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45168e+04   -3.70109e+06    7.24854e+05   -2.97624e+06   -1.38031e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10754e+02   -2.05944e+02    8.26788e+00    4.42392e-06


DD  step 9394999  vol min/aver 0.630  load imb.: force  3.5%  pme mesh/force 0.599
           Step           Time
        9395000    18790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71878e+03    2.72087e+04    1.80194e+04    1.68098e+03   -4.08706e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07590e+03    1.55485e+05    6.11983e+05   -3.51703e+04   -4.51284e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51023e+04   -3.69482e+06    7.23985e+05   -2.97084e+06   -1.37949e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10382e+02   -2.05938e+02    1.80933e+01    4.40851e-06


DD  step 9399999  vol min/aver 0.652  load imb.: force  4.8%  pme mesh/force 0.629
           Step           Time
        9400000    18800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58600e+03    2.63189e+04    1.81246e+04    1.54661e+03   -4.19775e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30861e+03    1.56106e+05    6.12974e+05   -3.51820e+04   -4.51843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50541e+04   -3.69979e+06    7.23929e+05   -2.97586e+06   -1.37860e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10358e+02   -2.06075e+02    2.33490e+01    4.45698e-06


DD  step 9404999  vol min/aver 0.641  load imb.: force  4.2%  pme mesh/force 0.619
           Step           Time
        9405000    18810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23363e+03    2.65398e+04    1.81121e+04    1.54069e+03   -4.12561e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14919e+03    1.55905e+05    6.15238e+05   -3.51697e+04   -4.52246e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46402e+04   -3.70240e+06    7.23372e+05   -2.97903e+06   -1.37781e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10119e+02   -2.05930e+02    5.48938e+01    4.51384e-06


DD  step 9409999  vol min/aver 0.605  load imb.: force  6.9%  pme mesh/force 0.704
           Step           Time
        9410000    18820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38745e+03    2.65734e+04    1.81774e+04    1.56904e+03   -3.95730e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25036e+03    1.55958e+05    6.10039e+05   -3.52195e+04   -4.51265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50633e+04   -3.69681e+06    7.22025e+05   -2.97478e+06   -1.37692e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09542e+02   -2.06514e+02   -4.52599e+00    4.43554e-06


DD  step 9414999  vol min/aver 0.629  load imb.: force  5.6%  pme mesh/force 0.659
           Step           Time
        9415000    18830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.00095e+04    2.69689e+04    1.81810e+04    1.59122e+03   -4.11174e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05077e+03    1.55239e+05    6.15527e+05   -3.51638e+04   -4.51950e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51154e+04   -3.69809e+06    7.25054e+05   -2.97304e+06   -1.37603e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10840e+02   -2.05862e+02    5.89189e+01    4.44523e-06


DD  step 9419999  vol min/aver 0.620  load imb.: force  4.0%  pme mesh/force 0.607
           Step           Time
        9420000    18840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50954e+03    2.60853e+04    1.81650e+04    1.57087e+03   -4.14267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.32198e+03    1.55225e+05    6.12004e+05   -3.51633e+04   -4.51809e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49180e+04   -3.70159e+06    7.21692e+05   -2.97990e+06   -1.37524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09399e+02   -2.05856e+02   -2.13826e+01    4.41557e-06


DD  step 9424999  vol min/aver 0.638  load imb.: force  4.0%  pme mesh/force 0.629
           Step           Time
        9425000    18850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44119e+03    2.59614e+04    1.81155e+04    1.63469e+03   -4.04670e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12317e+03    1.55461e+05    6.13011e+05   -3.52024e+04   -4.52195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50136e+04   -3.70444e+06    7.21121e+05   -2.98332e+06   -1.37439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09155e+02   -2.06313e+02    7.98387e+00    4.52160e-06


DD  step 9429999  vol min/aver 0.633  load imb.: force  3.4%  pme mesh/force 0.612
           Step           Time
        9430000    18860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71286e+03    2.62262e+04    1.81143e+04    1.58796e+03   -4.15224e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94968e+03    1.56175e+05    6.12565e+05   -3.51384e+04   -4.52001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46365e+04   -3.70234e+06    7.21313e+05   -2.98102e+06   -1.37350e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09237e+02   -2.05565e+02   -4.38897e+01    4.52520e-06


DD  step 9434999  vol min/aver 0.640  load imb.: force  4.0%  pme mesh/force 0.617
           Step           Time
        9435000    18870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47986e+03    2.69509e+04    1.80698e+04    1.63007e+03   -4.09553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09900e+03    1.55648e+05    6.11119e+05   -3.51722e+04   -4.51770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48476e+04   -3.70112e+06    7.23473e+05   -2.97765e+06   -1.37270e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10162e+02   -2.05961e+02   -4.16554e+01    4.35622e-06


DD  step 9439999  vol min/aver 0.638  load imb.: force  4.3%  pme mesh/force 0.620
           Step           Time
        9440000    18880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23381e+03    2.65831e+04    1.78059e+04    1.52416e+03   -4.09731e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10698e+03    1.55981e+05    6.14256e+05   -3.52078e+04   -4.52155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48088e+04   -3.70256e+06    7.21714e+05   -2.98084e+06   -1.37184e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09409e+02   -2.06376e+02    5.32394e+01    4.35820e-06


DD  step 9444999  vol min/aver 0.604  load imb.: force  3.7%  pme mesh/force 0.616
           Step           Time
        9445000    18890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.79006e+03    2.65375e+04    1.81822e+04    1.52983e+03   -4.15101e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00409e+03    1.56035e+05    6.14066e+05   -3.51241e+04   -4.52093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51352e+04   -3.70093e+06    7.25146e+05   -2.97578e+06   -1.37099e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10880e+02   -2.05398e+02   -1.61845e+01    4.40392e-06


DD  step 9449999  vol min/aver 0.619  load imb.: force  4.6%  pme mesh/force 0.633
           Step           Time
        9450000    18900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.80339e+03    2.65179e+04    1.79790e+04    1.60330e+03   -4.20083e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13740e+03    1.55235e+05    6.15629e+05   -3.51686e+04   -4.52132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48335e+04   -3.70095e+06    7.23414e+05   -2.97754e+06   -1.37017e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10137e+02   -2.05918e+02    3.68284e+01    4.53271e-06


DD  step 9454999  vol min/aver 0.613  load imb.: force  3.9%  pme mesh/force 0.608
           Step           Time
        9455000    18910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36661e+03    2.64435e+04    1.80610e+04    1.67996e+03   -4.07202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22616e+03    1.55903e+05    6.13316e+05   -3.51332e+04   -4.51951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48059e+04   -3.70091e+06    7.21973e+05   -2.97894e+06   -1.36925e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09520e+02   -2.05504e+02    1.96252e+01    4.35608e-06


DD  step 9459999  vol min/aver 0.662  load imb.: force  4.5%  pme mesh/force 0.625
           Step           Time
        9460000    18920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75299e+03    2.68174e+04    1.80234e+04    1.63931e+03   -4.16298e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00377e+03    1.55245e+05    6.17458e+05   -3.51181e+04   -4.52138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48048e+04   -3.69892e+06    7.23946e+05   -2.97497e+06   -1.36847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10365e+02   -2.05328e+02    6.60821e+01    4.40356e-06


DD  step 9464999  vol min/aver 0.624  load imb.: force  4.4%  pme mesh/force 0.634
           Step           Time
        9465000    18930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.92036e+03    2.70457e+04    1.80180e+04    1.56772e+03   -4.21913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08844e+03    1.55827e+05    6.16245e+05   -3.52460e+04   -4.52304e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48409e+04   -3.70095e+06    7.24316e+05   -2.97664e+06   -1.36755e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10524e+02   -2.06825e+02    8.57318e+01    4.30529e-06


DD  step 9469999  vol min/aver 0.611  load imb.: force  6.6%  pme mesh/force 0.657
           Step           Time
        9470000    18940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52112e+03    2.63661e+04    1.82127e+04    1.65651e+03   -4.20199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11600e+03    1.55567e+05    6.12460e+05   -3.51682e+04   -4.51790e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50145e+04   -3.70035e+06    7.23007e+05   -2.97735e+06   -1.36670e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09963e+02   -2.05913e+02   -1.00579e+01    4.42587e-06


DD  step 9474999  vol min/aver 0.631  load imb.: force  4.8%  pme mesh/force 0.634
           Step           Time
        9475000    18950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.00795e+04    2.67095e+04    1.81027e+04    1.67867e+03   -4.19632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94689e+03    1.56201e+05    6.11152e+05   -3.52474e+04   -4.52048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46367e+04   -3.70342e+06    7.23498e+05   -2.97992e+06   -1.36584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10173e+02   -2.06841e+02   -5.17700e+01    4.46117e-06


DD  step 9479999  vol min/aver 0.636  load imb.: force  3.8%  pme mesh/force 0.619
           Step           Time
        9480000    18960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46039e+03    2.70485e+04    1.80492e+04    1.54641e+03   -4.20933e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08704e+03    1.55229e+05    6.12918e+05   -3.52016e+04   -4.52080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52182e+04   -3.70265e+06    7.22936e+05   -2.97971e+06   -1.36502e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09933e+02   -2.06304e+02    2.64520e+00    4.45704e-06


DD  step 9484999  vol min/aver 0.598  load imb.: force  3.3%  pme mesh/force 0.621
           Step           Time
        9485000    18970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37574e+03    2.65498e+04    1.80348e+04    1.76811e+03   -4.16566e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13952e+03    1.55288e+05    6.11980e+05   -3.51441e+04   -4.51598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49858e+04   -3.69917e+06    7.22128e+05   -2.97704e+06   -1.36421e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09586e+02   -2.05631e+02    3.99413e+00    4.50253e-06


DD  step 9489999  vol min/aver 0.645  load imb.: force  4.9%  pme mesh/force 0.623
           Step           Time
        9490000    18980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53730e+03    2.67858e+04    1.81849e+04    1.66659e+03   -4.22110e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15943e+03    1.55850e+05    6.15954e+05   -3.52353e+04   -4.51787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50022e+04   -3.69618e+06    7.22457e+05   -2.97373e+06   -1.36334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09727e+02   -2.06699e+02    1.55703e+02    4.39671e-06


DD  step 9494999  vol min/aver 0.605  load imb.: force  3.5%  pme mesh/force 0.620
           Step           Time
        9495000    18990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.80116e+03    2.66255e+04    1.80243e+04    1.59777e+03   -4.00644e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01094e+03    1.55832e+05    6.12633e+05   -3.51979e+04   -4.51599e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47847e+04   -3.69788e+06    7.23872e+05   -2.97401e+06   -1.36250e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10333e+02   -2.06261e+02    5.32167e+01    4.38193e-06


DD  step 9499999  vol min/aver 0.611  load imb.: force  6.1%  pme mesh/force 0.642
           Step           Time
        9500000    19000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64218e+03    2.71750e+04    1.79696e+04    1.60171e+03   -4.07982e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04160e+03    1.55505e+05    6.12329e+05   -3.51765e+04   -4.51765e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47880e+04   -3.69986e+06    7.24384e+05   -2.97547e+06   -1.36162e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10553e+02   -2.06010e+02   -5.30902e+00    4.50876e-06


DD  step 9504999  vol min/aver 0.637  load imb.: force  5.4%  pme mesh/force 0.666
           Step           Time
        9505000    19010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20610e+03    2.64911e+04    1.82068e+04    1.66042e+03   -4.00522e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26508e+03    1.56213e+05    6.11186e+05   -3.51894e+04   -4.51769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45304e+04   -3.70112e+06    7.23717e+05   -2.97741e+06   -1.36084e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10267e+02   -2.06161e+02   -2.26219e+01    4.46365e-06


DD  step 9509999  vol min/aver 0.619  load imb.: force  5.0%  pme mesh/force 0.615
           Step           Time
        9510000    19020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50230e+03    2.64668e+04    1.82357e+04    1.60931e+03   -4.23589e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08279e+03    1.55626e+05    6.10006e+05   -3.51604e+04   -4.51472e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48229e+04   -3.69977e+06    7.22584e+05   -2.97719e+06   -1.35993e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09781e+02   -2.05822e+02   -4.04227e+01    4.43513e-06


DD  step 9514999  vol min/aver 0.653  load imb.: force  3.8%  pme mesh/force 0.627
           Step           Time
        9515000    19030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55470e+03    2.69196e+04    1.81212e+04    1.60157e+03   -4.07901e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10546e+03    1.55439e+05    6.16199e+05   -3.51657e+04   -4.52186e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49319e+04   -3.70023e+06    7.25474e+05   -2.97476e+06   -1.35909e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11020e+02   -2.05884e+02    7.58097e+01    4.46879e-06


DD  step 9519999  vol min/aver 0.621  load imb.: force  4.1%  pme mesh/force 0.625
           Step           Time
        9520000    19040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46841e+03    2.68815e+04    1.78451e+04    1.50981e+03   -4.04810e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12289e+03    1.55752e+05    6.11966e+05   -3.51394e+04   -4.51945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49128e+04   -3.70218e+06    7.23428e+05   -2.97875e+06   -1.35825e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10143e+02   -2.05577e+02   -4.65981e+01    4.46514e-06


DD  step 9524999  vol min/aver 0.637  load imb.: force  3.6%  pme mesh/force 0.619
           Step           Time
        9525000    19050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60490e+03    2.64086e+04    1.80962e+04    1.66344e+03   -4.14829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25860e+03    1.55894e+05    6.11619e+05   -3.51161e+04   -4.51540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48452e+04   -3.69827e+06    7.21910e+05   -2.97636e+06   -1.35729e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09493e+02   -2.05304e+02    8.94112e+00    4.42812e-06


DD  step 9529999  vol min/aver 0.650  load imb.: force  3.5%  pme mesh/force 0.628
           Step           Time
        9530000    19060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61729e+03    2.66312e+04    1.80413e+04    1.61479e+03   -4.14166e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20406e+03    1.55710e+05    6.11588e+05   -3.51420e+04   -4.51782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50245e+04   -3.70067e+06    7.23112e+05   -2.97756e+06   -1.35642e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10008e+02   -2.05607e+02   -3.69145e+01    4.44535e-06


DD  step 9534999  vol min/aver 0.647  load imb.: force  3.6%  pme mesh/force 0.615
           Step           Time
        9535000    19070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47166e+03    2.64841e+04    1.81468e+04    1.69648e+03   -4.15503e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08691e+03    1.55902e+05    6.15723e+05   -3.51898e+04   -4.52304e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47747e+04   -3.70210e+06    7.22114e+05   -2.97998e+06   -1.35563e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09580e+02   -2.06166e+02    2.89206e+01    4.42169e-06


DD  step 9539999  vol min/aver 0.599  load imb.: force  4.3%  pme mesh/force 0.609
           Step           Time
        9540000    19080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59091e+03    2.69422e+04    1.82240e+04    1.62773e+03   -4.05342e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09823e+03    1.55676e+05    6.09839e+05   -3.51975e+04   -4.51091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46619e+04   -3.69550e+06    7.24802e+05   -2.97070e+06   -1.35475e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10732e+02   -2.06256e+02    9.79575e+00    4.48839e-06


DD  step 9544999  vol min/aver 0.672  load imb.: force  3.9%  pme mesh/force 0.607
           Step           Time
        9545000    19090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78733e+03    2.66011e+04    1.80231e+04    1.68927e+03   -4.09368e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20452e+03    1.55838e+05    6.12667e+05   -3.51927e+04   -4.51764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49319e+04   -3.69918e+06    7.22050e+05   -2.97713e+06   -1.35386e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09552e+02   -2.06200e+02    2.61327e+00    4.35278e-06


DD  step 9549999  vol min/aver 0.634  load imb.: force  4.1%  pme mesh/force 0.605
           Step           Time
        9550000    19100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35645e+03    2.69408e+04    1.81747e+04    1.58792e+03   -4.16324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18748e+03    1.55069e+05    6.11914e+05   -3.51701e+04   -4.51682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47219e+04   -3.70020e+06    7.23129e+05   -2.97707e+06   -1.35309e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10015e+02   -2.05935e+02   -2.02688e+01    4.43937e-06

Writing checkpoint, step 9554350 at Tue Jan 31 18:40:39 2023



DD  step 9554999  vol min/aver 0.604  load imb.: force  6.8%  pme mesh/force 0.691
           Step           Time
        9555000    19110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52363e+03    2.61835e+04    1.80910e+04    1.62805e+03   -4.18079e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22699e+03    1.55569e+05    6.14267e+05   -3.52162e+04   -4.51883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46283e+04   -3.70010e+06    7.21915e+05   -2.97819e+06   -1.35219e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09495e+02   -2.06476e+02    3.16301e+01    4.54347e-06


DD  step 9559999  vol min/aver 0.645  load imb.: force  3.3%  pme mesh/force 0.619
           Step           Time
        9560000    19120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48493e+03    2.64693e+04    1.81403e+04    1.63121e+03   -4.15514e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14102e+03    1.56116e+05    6.14349e+05   -3.51264e+04   -4.51847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48751e+04   -3.69855e+06    7.23414e+05   -2.97513e+06   -1.35137e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10137e+02   -2.05425e+02    3.55570e+01    4.42286e-06


DD  step 9564999  vol min/aver 0.642  load imb.: force  4.1%  pme mesh/force 0.620
           Step           Time
        9565000    19130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66878e+03    2.61569e+04    1.81907e+04    1.67745e+03   -4.13283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06758e+03    1.55855e+05    6.11367e+05   -3.52444e+04   -4.51756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49139e+04   -3.70104e+06    7.22071e+05   -2.97897e+06   -1.35048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09562e+02   -2.06805e+02   -1.20368e+01    4.30796e-06


DD  step 9569999  vol min/aver 0.650  load imb.: force  3.6%  pme mesh/force 0.612
           Step           Time
        9570000    19140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53794e+03    2.67492e+04    1.81105e+04    1.43013e+03   -4.13925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10827e+03    1.55402e+05    6.11471e+05   -3.51623e+04   -4.51781e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47945e+04   -3.70151e+06    7.21125e+05   -2.98038e+06   -1.34959e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09156e+02   -2.05844e+02   -3.26382e+01    4.37732e-06


DD  step 9574999  vol min/aver 0.639  load imb.: force  4.8%  pme mesh/force 0.624
           Step           Time
        9575000    19150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76755e+03    2.67655e+04    1.81029e+04    1.66389e+03   -4.06017e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04421e+03    1.55639e+05    6.11565e+05   -3.51844e+04   -4.51527e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48702e+04   -3.69809e+06    7.23198e+05   -2.97490e+06   -1.34879e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10045e+02   -2.06103e+02   -6.77992e+00    4.55064e-06


DD  step 9579999  vol min/aver 0.664  load imb.: force  4.5%  pme mesh/force 0.672
           Step           Time
        9580000    19160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47959e+03    2.68558e+04    1.82597e+04    1.65487e+03   -4.21458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05091e+03    1.55990e+05    6.08405e+05   -3.51868e+04   -4.51237e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48824e+04   -3.69819e+06    7.24215e+05   -2.97398e+06   -1.34791e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10481e+02   -2.06131e+02   -6.96245e+01    4.60095e-06


DD  step 9584999  vol min/aver 0.648  load imb.: force  5.2%  pme mesh/force 0.623
           Step           Time
        9585000    19170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.90773e+03    2.65967e+04    1.83528e+04    1.66591e+03   -4.15724e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08850e+03    1.56305e+05    6.14671e+05   -3.52599e+04   -4.51970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48910e+04   -3.69864e+06    7.24905e+05   -2.97373e+06   -1.34708e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10777e+02   -2.06987e+02    6.00232e+01    4.53396e-06


DD  step 9589999  vol min/aver 0.665  load imb.: force  6.4%  pme mesh/force 0.677
           Step           Time
        9590000    19180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73232e+03    2.63724e+04    1.82779e+04    1.63814e+03   -4.18807e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19848e+03    1.56386e+05    6.10334e+05   -3.52267e+04   -4.51816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48674e+04   -3.70177e+06    7.23263e+05   -2.97851e+06   -1.34624e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10073e+02   -2.06598e+02    5.01505e+00    4.52849e-06


DD  step 9594999  vol min/aver 0.641  load imb.: force  5.4%  pme mesh/force 0.655
           Step           Time
        9595000    19190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34917e+03    2.71255e+04    1.81257e+04    1.55643e+03   -4.21537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08296e+03    1.55801e+05    6.14030e+05   -3.52024e+04   -4.52024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48419e+04   -3.70074e+06    7.25437e+05   -2.97531e+06   -1.34544e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11005e+02   -2.06314e+02    1.60736e+01    4.50655e-06


DD  step 9599999  vol min/aver 0.648  load imb.: force  3.8%  pme mesh/force 0.616
           Step           Time
        9600000    19200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62325e+03    2.66279e+04    1.81028e+04    1.56249e+03   -4.12988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12114e+03    1.55255e+05    6.16169e+05   -3.52626e+04   -4.52120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47908e+04   -3.70034e+06    7.23196e+05   -2.97715e+06   -1.34455e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10044e+02   -2.07019e+02    1.46501e+02    4.44168e-06


DD  step 9604999  vol min/aver 0.635  load imb.: force  5.1%  pme mesh/force 0.646
           Step           Time
        9605000    19210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70948e+03    2.72067e+04    1.81740e+04    1.62749e+03   -4.19009e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13177e+03    1.55738e+05    6.13567e+05   -3.52106e+04   -4.51693e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49370e+04   -3.69723e+06    7.25600e+05   -2.97164e+06   -1.34368e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11074e+02   -2.06409e+02    7.57091e+01    4.54792e-06


DD  step 9609999  vol min/aver 0.648  load imb.: force  4.0%  pme mesh/force 0.636
           Step           Time
        9610000    19220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71430e+03    2.67651e+04    1.81273e+04    1.64531e+03   -4.11354e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10911e+03    1.55797e+05    6.10403e+05   -3.51580e+04   -4.51490e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48073e+04   -3.69880e+06    7.21631e+05   -2.97717e+06   -1.34283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09373e+02   -2.05794e+02   -3.50110e+01    4.39789e-06


DD  step 9614999  vol min/aver 0.652  load imb.: force  3.8%  pme mesh/force 0.615
           Step           Time
        9615000    19230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35528e+03    2.71112e+04    1.81459e+04    1.74420e+03   -4.14822e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17136e+03    1.55691e+05    6.13438e+05   -3.51673e+04   -4.51860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50245e+04   -3.69923e+06    7.24476e+05   -2.97475e+06   -1.34203e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10593e+02   -2.05903e+02    3.37092e+01    4.54437e-06


DD  step 9619999  vol min/aver 0.643  load imb.: force  3.5%  pme mesh/force 0.625
           Step           Time
        9620000    19240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29219e+03    2.66399e+04    1.81009e+04    1.61907e+03   -4.02244e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12365e+03    1.56315e+05    6.12623e+05   -3.51758e+04   -4.51651e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46434e+04   -3.69835e+06    7.23246e+05   -2.97510e+06   -1.34123e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10065e+02   -2.06003e+02    4.54137e+01    4.55035e-06


DD  step 9624999  vol min/aver 0.640  load imb.: force  4.1%  pme mesh/force 0.605
           Step           Time
        9625000    19250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49735e+03    2.63410e+04    1.82255e+04    1.61588e+03   -4.18852e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20725e+03    1.56484e+05    6.12172e+05   -3.51978e+04   -4.52145e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49044e+04   -3.70338e+06    7.22098e+05   -2.98129e+06   -1.34034e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09573e+02   -2.06259e+02    1.19641e+01    4.42224e-06


DD  step 9629999  vol min/aver 0.636  load imb.: force  3.2%  pme mesh/force 0.607
           Step           Time
        9630000    19260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59248e+03    2.68568e+04    1.81586e+04    1.57126e+03   -4.15443e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19135e+03    1.55650e+05    6.15978e+05   -3.52188e+04   -4.52171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51561e+04   -3.69993e+06    7.25829e+05   -2.97410e+06   -1.33946e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11173e+02   -2.06506e+02    9.40564e+01    4.38363e-06


DD  step 9634999  vol min/aver 0.657  load imb.: force  4.0%  pme mesh/force 0.619
           Step           Time
        9635000    19270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69422e+03    2.63813e+04    1.83799e+04    1.66836e+03   -4.20780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24312e+03    1.56031e+05    6.14871e+05   -3.51451e+04   -4.52197e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50252e+04   -3.70103e+06    7.23494e+05   -2.97754e+06   -1.33858e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10171e+02   -2.05643e+02    2.57406e+01    4.50338e-06


DD  step 9639999  vol min/aver 0.679  load imb.: force  4.1%  pme mesh/force 0.633
           Step           Time
        9640000    19280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31501e+03    2.65514e+04    1.79702e+04    1.71347e+03   -4.11668e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10711e+03    1.55898e+05    6.11549e+05   -3.51524e+04   -4.51714e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48110e+04   -3.70049e+06    7.21301e+05   -2.97919e+06   -1.33775e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09232e+02   -2.05729e+02    1.04206e+01    4.39842e-06


DD  step 9644999  vol min/aver 0.674  load imb.: force  6.1%  pme mesh/force 0.696
           Step           Time
        9645000    19290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46191e+03    2.63943e+04    1.80929e+04    1.60064e+03   -4.17010e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99295e+03    1.55584e+05    6.11104e+05   -3.51465e+04   -4.51578e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52020e+04   -3.69967e+06    7.19375e+05   -2.98030e+06   -1.33688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08406e+02   -2.05659e+02   -3.95964e+01    4.47095e-06


DD  step 9649999  vol min/aver 0.621  load imb.: force  5.4%  pme mesh/force 0.653
           Step           Time
        9650000    19300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62833e+03    2.66495e+04    1.81181e+04    1.67923e+03   -4.09972e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.90656e+03    1.55736e+05    6.12461e+05   -3.51614e+04   -4.51618e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48737e+04   -3.69839e+06    7.21590e+05   -2.97680e+06   -1.33606e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09355e+02   -2.05834e+02   -1.79568e+01    4.39140e-06


DD  step 9654999  vol min/aver 0.629  load imb.: force  3.9%  pme mesh/force 0.607
           Step           Time
        9655000    19310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62261e+03    2.65052e+04    1.82736e+04    1.65649e+03   -4.11102e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01675e+03    1.55293e+05    6.10889e+05   -3.51389e+04   -4.51775e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48884e+04   -3.70185e+06    7.21677e+05   -2.98018e+06   -1.33519e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09393e+02   -2.05571e+02   -6.53137e+01    4.41261e-06


DD  step 9659999  vol min/aver 0.639  load imb.: force  4.0%  pme mesh/force 0.605
           Step           Time
        9660000    19320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78055e+03    2.68006e+04    1.83769e+04    1.61877e+03   -4.29384e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10087e+03    1.55619e+05    6.11461e+05   -3.51965e+04   -4.51520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49620e+04   -3.69798e+06    7.23664e+05   -2.97431e+06   -1.33433e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10245e+02   -2.06244e+02   -2.13807e+01    4.32321e-06


DD  step 9664999  vol min/aver 0.633  load imb.: force  4.2%  pme mesh/force 0.616
           Step           Time
        9665000    19330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.90887e+03    2.58866e+04    1.84784e+04    1.68152e+03   -4.19833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23515e+03    1.55655e+05    6.12224e+05   -3.52028e+04   -4.51925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47075e+04   -3.70188e+06    7.21321e+05   -2.98056e+06   -1.33347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09240e+02   -2.06318e+02   -4.73201e+00    4.45511e-06


DD  step 9669999  vol min/aver 0.606  load imb.: force  4.1%  pme mesh/force 0.612
           Step           Time
        9670000    19340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60054e+03    2.61585e+04    1.81446e+04    1.61582e+03   -4.11179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14241e+03    1.55690e+05    6.12489e+05   -3.51692e+04   -4.51749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50201e+04   -3.69991e+06    7.22491e+05   -2.97742e+06   -1.33263e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09742e+02   -2.05925e+02   -7.73764e+00    4.54849e-06


DD  step 9674999  vol min/aver 0.633  load imb.: force  4.4%  pme mesh/force 0.624
           Step           Time
        9675000    19350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51123e+03    2.63916e+04    1.81561e+04    1.59957e+03   -4.12337e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19556e+03    1.56075e+05    6.13789e+05   -3.51463e+04   -4.51981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50617e+04   -3.70030e+06    7.23237e+05   -2.97706e+06   -1.33182e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10062e+02   -2.05657e+02   -6.33517e+00    4.49627e-06


DD  step 9679999  vol min/aver 0.661  load imb.: force  6.4%  pme mesh/force 0.650
           Step           Time
        9680000    19360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66097e+03    2.65564e+04    1.81686e+04    1.61819e+03   -4.03891e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19365e+03    1.55560e+05    6.15225e+05   -3.52071e+04   -4.51898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49809e+04   -3.69826e+06    7.25316e+05   -2.97295e+06   -1.33100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10953e+02   -2.06369e+02    9.39236e+01    4.36983e-06


DD  step 9684999  vol min/aver 0.622  load imb.: force  3.5%  pme mesh/force 0.606
           Step           Time
        9685000    19370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47487e+03    2.67626e+04    1.80933e+04    1.57748e+03   -4.18643e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11213e+03    1.55334e+05    6.10199e+05   -3.51545e+04   -4.51312e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49621e+04   -3.69794e+06    7.23457e+05   -2.97448e+06   -1.33008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10156e+02   -2.05753e+02   -1.89007e+01    4.47524e-06


DD  step 9689999  vol min/aver 0.632  load imb.: force  4.2%  pme mesh/force 0.623
           Step           Time
        9690000    19380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77220e+03    2.71374e+04    1.79646e+04    1.67080e+03   -4.04092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18454e+03    1.55934e+05    6.15969e+05   -3.52289e+04   -4.52090e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51064e+04   -3.69843e+06    7.24012e+05   -2.97442e+06   -1.32919e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10394e+02   -2.06624e+02    1.34407e+02    4.38729e-06


DD  step 9694999  vol min/aver 0.635  load imb.: force  3.2%  pme mesh/force 0.613
           Step           Time
        9695000    19390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56777e+03    2.60622e+04    1.79099e+04    1.57896e+03   -4.22659e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10597e+03    1.56334e+05    6.11268e+05   -3.51545e+04   -4.52050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44474e+04   -3.70460e+06    7.22537e+05   -2.98207e+06   -1.32847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09762e+02   -2.05753e+02   -6.65974e+01    4.40122e-06


DD  step 9699999  vol min/aver 0.635  load imb.: force  2.8%  pme mesh/force 0.608
           Step           Time
        9700000    19400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32099e+03    2.70322e+04    1.80184e+04    1.54703e+03   -4.26807e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14146e+03    1.55700e+05    6.11719e+05   -3.51930e+04   -4.51576e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45629e+04   -3.69918e+06    7.23340e+05   -2.97584e+06   -1.32757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10106e+02   -2.06203e+02    1.77109e+01    4.49650e-06


DD  step 9704999  vol min/aver 0.635  load imb.: force  3.7%  pme mesh/force 0.619
           Step           Time
        9705000    19410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74178e+03    2.67894e+04    1.83083e+04    1.59049e+03   -4.17871e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16378e+03    1.55824e+05    6.14311e+05   -3.52276e+04   -4.51904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47231e+04   -3.69899e+06    7.24211e+05   -2.97478e+06   -1.32669e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10479e+02   -2.06608e+02    6.15759e+01    4.58399e-06


DD  step 9709999  vol min/aver 0.637  load imb.: force  4.7%  pme mesh/force 0.628
           Step           Time
        9710000    19420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63731e+03    2.63300e+04    1.81078e+04    1.60329e+03   -4.34232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18099e+03    1.55848e+05    6.10607e+05   -3.51564e+04   -4.51497e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47856e+04   -3.69937e+06    7.22098e+05   -2.97727e+06   -1.32590e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09573e+02   -2.05776e+02   -1.11523e+01    4.38514e-06


DD  step 9714999  vol min/aver 0.629  load imb.: force  5.1%  pme mesh/force 0.634
           Step           Time
        9715000    19430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66070e+03    2.64490e+04    1.81053e+04    1.58582e+03   -4.25801e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03307e+03    1.55179e+05    6.10997e+05   -3.51828e+04   -4.51566e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50659e+04   -3.70002e+06    7.25420e+05   -2.97460e+06   -1.32505e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10998e+02   -2.06084e+02   -2.76419e+01    4.54441e-06


DD  step 9719999  vol min/aver 0.632  load imb.: force  3.5%  pme mesh/force 0.621
           Step           Time
        9720000    19440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44071e+03    2.68622e+04    1.81280e+04    1.55474e+03   -4.23343e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22410e+03    1.55794e+05    6.09974e+05   -3.51852e+04   -4.51371e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48092e+04   -3.69834e+06    7.23891e+05   -2.97445e+06   -1.32413e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10342e+02   -2.06113e+02   -3.25827e+01    4.42140e-06


DD  step 9724999  vol min/aver 0.616  load imb.: force  6.2%  pme mesh/force 0.653
           Step           Time
        9725000    19450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20625e+03    2.64788e+04    1.81852e+04    1.65298e+03   -4.14298e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.34872e+03    1.56052e+05    6.09607e+05   -3.52041e+04   -4.51696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47772e+04   -3.70200e+06    7.21085e+05   -2.98091e+06   -1.32324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09139e+02   -2.06333e+02   -3.34654e+01    4.42068e-06


DD  step 9729999  vol min/aver 0.638  load imb.: force  3.5%  pme mesh/force 0.609
           Step           Time
        9730000    19460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69546e+03    2.67745e+04    1.80964e+04    1.57409e+03   -4.24935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11079e+03    1.55560e+05    6.12709e+05   -3.52147e+04   -4.51675e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49690e+04   -3.69872e+06    7.23588e+05   -2.97513e+06   -1.32244e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10212e+02   -2.06457e+02    8.90956e+00    4.43429e-06


DD  step 9734999  vol min/aver 0.640  load imb.: force  3.9%  pme mesh/force 0.604
           Step           Time
        9735000    19470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67210e+03    2.63508e+04    1.82506e+04    1.65517e+03   -4.09137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15743e+03    1.55314e+05    6.10487e+05   -3.51264e+04   -4.51327e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49840e+04   -3.69762e+06    7.25794e+05   -2.97182e+06   -1.32160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11158e+02   -2.05425e+02   -9.14151e+00    4.47519e-06


DD  step 9739999  vol min/aver 0.648  load imb.: force  3.7%  pme mesh/force 0.621
           Step           Time
        9740000    19480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64808e+03    2.67677e+04    1.81631e+04    1.55060e+03   -4.14565e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16538e+03    1.55716e+05    6.13019e+05   -3.51923e+04   -4.51931e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47350e+04   -3.70089e+06    7.24346e+05   -2.97654e+06   -1.32075e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10537e+02   -2.06196e+02    8.22682e+00    4.54758e-06


DD  step 9744999  vol min/aver 0.632  load imb.: force  3.2%  pme mesh/force 0.607
           Step           Time
        9745000    19490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56491e+03    2.64460e+04    1.81358e+04    1.64429e+03   -4.13316e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01177e+03    1.55757e+05    6.10391e+05   -3.52040e+04   -4.51732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47016e+04   -3.70201e+06    7.22880e+05   -2.97913e+06   -1.31994e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09908e+02   -2.06332e+02   -8.02720e+01    4.33883e-06


DD  step 9749999  vol min/aver 0.658  load imb.: force  3.4%  pme mesh/force 0.622
           Step           Time
        9750000    19500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.84664e+03    2.63926e+04    1.80273e+04    1.48518e+03   -4.13733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21630e+03    1.55887e+05    6.14994e+05   -3.52367e+04   -4.52352e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47755e+04   -3.70327e+06    7.24231e+05   -2.97904e+06   -1.31901e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10488e+02   -2.06715e+02    7.18229e+01    4.30286e-06


DD  step 9754999  vol min/aver 0.649  load imb.: force  3.6%  pme mesh/force 0.625
           Step           Time
        9755000    19510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50583e+03    2.67395e+04    1.79889e+04    1.58257e+03   -4.23161e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14852e+03    1.56859e+05    6.13107e+05   -3.51278e+04   -4.51827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48573e+04   -3.69884e+06    7.23520e+05   -2.97532e+06   -1.31816e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10183e+02   -2.05441e+02   -7.52542e+00    4.40162e-06


DD  step 9759999  vol min/aver 0.638  load imb.: force  4.5%  pme mesh/force 0.630
           Step           Time
        9760000    19520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47731e+03    2.62189e+04    1.80599e+04    1.54606e+03   -4.17139e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.34199e+03    1.56376e+05    6.11295e+05   -3.51541e+04   -4.51946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47270e+04   -3.70274e+06    7.22852e+05   -2.97989e+06   -1.31734e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09896e+02   -2.05748e+02   -4.25053e+01    4.40027e-06


DD  step 9764999  vol min/aver 0.648  load imb.: force  4.7%  pme mesh/force 0.619
           Step           Time
        9765000    19530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17015e+03    2.68184e+04    1.80935e+04    1.65548e+03   -4.25097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13767e+03    1.56124e+05    6.12095e+05   -3.52188e+04   -4.51625e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46868e+04   -3.69894e+06    7.23355e+05   -2.97558e+06   -1.31651e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10112e+02   -2.06506e+02    5.71103e+01    4.46042e-06


DD  step 9769999  vol min/aver 0.646  load imb.: force  4.1%  pme mesh/force 0.617
           Step           Time
        9770000    19540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49719e+03    2.63339e+04    1.83518e+04    1.63028e+03   -4.23625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17129e+03    1.55754e+05    6.10408e+05   -3.51985e+04   -4.51721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47091e+04   -3.70179e+06    7.22321e+05   -2.97947e+06   -1.31565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09669e+02   -2.06268e+02   -2.87322e+01    4.56855e-06


DD  step 9774999  vol min/aver 0.627  load imb.: force  4.2%  pme mesh/force 0.613
           Step           Time
        9775000    19550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60888e+03    2.66529e+04    1.81935e+04    1.59269e+03   -4.23771e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29253e+03    1.56549e+05    6.11996e+05   -3.52220e+04   -4.51698e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49771e+04   -3.69858e+06    7.22156e+05   -2.97642e+06   -1.31474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09598e+02   -2.06543e+02    2.57276e+01    4.53307e-06


DD  step 9779999  vol min/aver 0.628  load imb.: force  3.7%  pme mesh/force 0.605
           Step           Time
        9780000    19560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46725e+03    2.61541e+04    1.80180e+04    1.52482e+03   -4.16865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26381e+03    1.56374e+05    6.12387e+05   -3.51788e+04   -4.52090e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46566e+04   -3.70340e+06    7.21459e+05   -2.98194e+06   -1.31391e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09299e+02   -2.06037e+02   -2.36878e+01    4.38030e-06


DD  step 9784999  vol min/aver 0.664  load imb.: force  4.2%  pme mesh/force 0.626
           Step           Time
        9785000    19570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40028e+03    2.67099e+04    1.81664e+04    1.64897e+03   -4.21568e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02981e+03    1.56150e+05    6.12339e+05   -3.51901e+04   -4.51848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49236e+04   -3.70052e+06    7.22826e+05   -2.97770e+06   -1.31308e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09885e+02   -2.06170e+02   -2.33356e+01    4.38503e-06


DD  step 9789999  vol min/aver 0.653  load imb.: force  4.2%  pme mesh/force 0.612
           Step           Time
        9790000    19580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74266e+03    2.63634e+04    1.81234e+04    1.58151e+03   -4.17726e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19929e+03    1.56089e+05    6.11847e+05   -3.51710e+04   -4.51783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51465e+04   -3.70009e+06    7.23543e+05   -2.97654e+06   -1.31223e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10193e+02   -2.05946e+02    2.75706e+00    4.41934e-06

Writing checkpoint, step 9793300 at Tue Jan 31 18:55:39 2023



DD  step 9794999  vol min/aver 0.656  load imb.: force  4.8%  pme mesh/force 0.639
           Step           Time
        9795000    19590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55930e+03    2.68805e+04    1.80534e+04    1.59940e+03   -4.20223e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.31262e+03    1.55923e+05    6.14417e+05   -3.51810e+04   -4.51981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50445e+04   -3.69941e+06    7.24328e+05   -2.97508e+06   -1.31135e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10529e+02   -2.06063e+02    7.46344e+01    4.41119e-06


DD  step 9799999  vol min/aver 0.659  load imb.: force  5.1%  pme mesh/force 0.653
           Step           Time
        9800000    19600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52362e+03    2.64077e+04    1.81562e+04    1.59050e+03   -4.10739e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21315e+03    1.55866e+05    6.14581e+05   -3.51490e+04   -4.51960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50874e+04   -3.69943e+06    7.21516e+05   -2.97791e+06   -1.31052e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09323e+02   -2.05688e+02    3.63382e+01    4.42246e-06


DD  step 9804999  vol min/aver 0.669  load imb.: force  4.2%  pme mesh/force 0.615
           Step           Time
        9805000    19610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42330e+03    2.60224e+04    1.81238e+04    1.65976e+03   -4.23875e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08858e+03    1.55871e+05    6.15418e+05   -3.52127e+04   -4.52399e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49095e+04   -3.70393e+06    7.23743e+05   -2.98019e+06   -1.30973e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10278e+02   -2.06434e+02    5.15584e+01    4.47870e-06


DD  step 9809999  vol min/aver 0.656  load imb.: force  5.4%  pme mesh/force 0.640
           Step           Time
        9810000    19620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62139e+03    2.62103e+04    1.81220e+04    1.63024e+03   -4.11009e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27488e+03    1.55725e+05    6.12725e+05   -3.51612e+04   -4.52155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49911e+04   -3.70352e+06    7.22575e+05   -2.98095e+06   -1.30885e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09778e+02   -2.05831e+02   -6.23576e+01    4.44967e-06


DD  step 9814999  vol min/aver 0.654  load imb.: force  4.1%  pme mesh/force 0.609
           Step           Time
        9815000    19630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55130e+03    2.63131e+04    1.82080e+04    1.51607e+03   -4.09989e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16806e+03    1.55902e+05    6.07518e+05   -3.51374e+04   -4.51081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48957e+04   -3.69797e+06    7.24434e+05   -2.97354e+06   -1.30806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10575e+02   -2.05554e+02   -8.45281e+01    4.50769e-06


DD  step 9819999  vol min/aver 0.655  load imb.: force  4.4%  pme mesh/force 0.624
           Step           Time
        9820000    19640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67407e+03    2.65565e+04    1.80490e+04    1.67475e+03   -4.30610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26154e+03    1.55590e+05    6.11304e+05   -3.51499e+04   -4.51613e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50035e+04   -3.69947e+06    7.23480e+05   -2.97599e+06   -1.30709e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10166e+02   -2.05699e+02   -9.45145e-01    4.49089e-06


DD  step 9824999  vol min/aver 0.644  load imb.: force  3.4%  pme mesh/force 0.609
           Step           Time
        9825000    19650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.86862e+03    2.64759e+04    1.83612e+04    1.65443e+03   -4.07960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18800e+03    1.55140e+05    6.12070e+05   -3.52258e+04   -4.51840e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46255e+04   -3.70133e+06    7.24980e+05   -2.97635e+06   -1.30628e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10809e+02   -2.06588e+02   -2.17212e+01    4.48384e-06


DD  step 9829999  vol min/aver 0.622  load imb.: force  4.5%  pme mesh/force 0.615
           Step           Time
        9830000    19660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57221e+03    2.63108e+04    1.80951e+04    1.63879e+03   -4.01968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16463e+03    1.55759e+05    6.14773e+05   -3.52161e+04   -4.51729e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51349e+04   -3.69708e+06    7.22883e+05   -2.97420e+06   -1.30539e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09910e+02   -2.06474e+02    8.84579e+01    4.40235e-06


DD  step 9834999  vol min/aver 0.626  load imb.: force  6.4%  pme mesh/force 0.678
           Step           Time
        9835000    19670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40082e+03    2.68813e+04    1.80780e+04    1.67649e+03   -4.22906e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23701e+03    1.55817e+05    6.12480e+05   -3.51307e+04   -4.51746e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49972e+04   -3.69926e+06    7.23643e+05   -2.97561e+06   -1.30454e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10236e+02   -2.05475e+02    2.08447e+01    4.37952e-06


DD  step 9839999  vol min/aver 0.665  load imb.: force  4.2%  pme mesh/force 0.619
           Step           Time
        9840000    19680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18720e+03    2.65951e+04    1.81041e+04    1.59288e+03   -4.08668e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28669e+03    1.56204e+05    6.13126e+05   -3.51481e+04   -4.52057e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48178e+04   -3.70189e+06    7.22086e+05   -2.97980e+06   -1.30371e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09568e+02   -2.05678e+02    3.17790e+00    4.43914e-06


DD  step 9844999  vol min/aver 0.635  load imb.: force  4.8%  pme mesh/force 0.625
           Step           Time
        9845000    19690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51487e+03    2.63333e+04    1.80366e+04    1.62269e+03   -4.22631e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15300e+03    1.56480e+05    6.09476e+05   -3.51859e+04   -4.51859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48461e+04   -3.70354e+06    7.23188e+05   -2.98035e+06   -1.30284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10040e+02   -2.06120e+02   -9.16299e+01    4.46634e-06


DD  step 9849999  vol min/aver 0.642  load imb.: force  3.5%  pme mesh/force 0.626
           Step           Time
        9850000    19700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57280e+03    2.62373e+04    1.78723e+04    1.58465e+03   -4.18093e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15711e+03    1.56179e+05    6.13065e+05   -3.51670e+04   -4.52213e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51262e+04   -3.70368e+06    7.22162e+05   -2.98152e+06   -1.30203e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09601e+02   -2.05899e+02   -5.39090e+01    4.46646e-06


DD  step 9854999  vol min/aver 0.673  load imb.: force  4.2%  pme mesh/force 0.630
           Step           Time
        9855000    19710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.91627e+03    2.66025e+04    1.79824e+04    1.69638e+03   -4.13522e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06406e+03    1.56272e+05    6.17117e+05   -3.52168e+04   -4.52410e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49581e+04   -3.70084e+06    7.22447e+05   -2.97839e+06   -1.30110e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09723e+02   -2.06483e+02    7.70314e+01    4.41355e-06


DD  step 9859999  vol min/aver 0.662  load imb.: force  4.9%  pme mesh/force 0.641
           Step           Time
        9860000    19720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49813e+03    2.64602e+04    1.81112e+04    1.60084e+03   -4.34463e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.34946e+03    1.56031e+05    6.14236e+05   -3.51835e+04   -4.52033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50226e+04   -3.70055e+06    7.23283e+05   -2.97727e+06   -1.30029e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10081e+02   -2.06093e+02    8.95940e+01    4.47830e-06


DD  step 9864999  vol min/aver 0.667  load imb.: force  4.5%  pme mesh/force 0.627
           Step           Time
        9865000    19730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44898e+03    2.68966e+04    1.83389e+04    1.64107e+03   -4.23256e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08428e+03    1.55761e+05    6.13251e+05   -3.52139e+04   -4.51706e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48122e+04   -3.69827e+06    7.24484e+05   -2.97378e+06   -1.29946e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10596e+02   -2.06449e+02    3.75768e+01    4.40695e-06


DD  step 9869999  vol min/aver 0.645  load imb.: force  3.6%  pme mesh/force 0.619
           Step           Time
        9870000    19740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61341e+03    2.66283e+04    1.79248e+04    1.54511e+03   -4.16856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01897e+03    1.55772e+05    6.13241e+05   -3.51711e+04   -4.51797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47844e+04   -3.69978e+06    7.22606e+05   -2.97718e+06   -1.29858e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09791e+02   -2.05947e+02    1.88585e+01    4.35728e-06


DD  step 9874999  vol min/aver 0.642  load imb.: force  3.7%  pme mesh/force 0.621
           Step           Time
        9875000    19750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64139e+03    2.66054e+04    1.82172e+04    1.57863e+03   -4.32112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23650e+03    1.55956e+05    6.12452e+05   -3.52128e+04   -4.51852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49138e+04   -3.70045e+06    7.22705e+05   -2.97774e+06   -1.29771e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09833e+02   -2.06435e+02    4.05856e+00    4.34205e-06


DD  step 9879999  vol min/aver 0.644  load imb.: force  3.2%  pme mesh/force 0.610
           Step           Time
        9880000    19760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55293e+03    2.66151e+04    1.80622e+04    1.63662e+03   -4.21325e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18451e+03    1.55442e+05    6.16784e+05   -3.51828e+04   -4.52221e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49589e+04   -3.70037e+06    7.24620e+05   -2.97575e+06   -1.29693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10654e+02   -2.06084e+02    9.06402e+01    4.49781e-06


DD  step 9884999  vol min/aver 0.676  load imb.: force  4.1%  pme mesh/force 0.633
           Step           Time
        9885000    19770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73798e+03    2.65554e+04    1.83857e+04    1.84468e+03   -4.20708e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10006e+03    1.55372e+05    6.12039e+05   -3.52147e+04   -4.51672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50560e+04   -3.69905e+06    7.25302e+05   -2.97375e+06   -1.29614e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10947e+02   -2.06458e+02   -1.64437e+01    4.54259e-06


DD  step 9889999  vol min/aver 0.650  load imb.: force  3.7%  pme mesh/force 0.603
           Step           Time
        9890000    19780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44164e+03    2.66590e+04    1.81539e+04    1.55930e+03   -4.17837e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21872e+03    1.55320e+05    6.13637e+05   -3.52165e+04   -4.52168e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49810e+04   -3.70310e+06    7.26078e+05   -2.97702e+06   -1.29529e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11279e+02   -2.06478e+02   -3.43971e+00    4.61694e-06


DD  step 9894999  vol min/aver 0.660  load imb.: force  4.8%  pme mesh/force 0.630
           Step           Time
        9895000    19790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55692e+03    2.63416e+04    1.81220e+04    1.62831e+03   -4.15376e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17573e+03    1.56156e+05    6.09691e+05   -3.51632e+04   -4.51422e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48750e+04   -3.69899e+06    7.20922e+05   -2.97807e+06   -1.29436e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09069e+02   -2.05855e+02   -1.59218e+01    4.41391e-06


DD  step 9899999  vol min/aver 0.658  load imb.: force  3.6%  pme mesh/force 0.623
           Step           Time
        9900000    19800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51582e+03    2.64160e+04    1.80946e+04    1.61922e+03   -4.19799e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03881e+03    1.56395e+05    6.09301e+05   -3.51287e+04   -4.51300e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52856e+04   -3.69766e+06    7.21980e+05   -2.97568e+06   -1.29352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09523e+02   -2.05451e+02   -5.89690e+01    4.34686e-06


DD  step 9904999  vol min/aver 0.618  load imb.: force  4.2%  pme mesh/force 0.626
           Step           Time
        9905000    19810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55935e+03    2.66612e+04    1.80388e+04    1.63945e+03   -4.15537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29068e+03    1.56005e+05    6.10539e+05   -3.51824e+04   -4.51776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50466e+04   -3.70132e+06    7.23495e+05   -2.97782e+06   -1.29267e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10172e+02   -2.06079e+02    4.20959e+00    4.38149e-06


DD  step 9909999  vol min/aver 0.616  load imb.: force  4.0%  pme mesh/force 0.631
           Step           Time
        9910000    19820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59038e+03    2.66063e+04    1.83822e+04    1.67999e+03   -4.22859e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24725e+03    1.55989e+05    6.15276e+05   -3.52012e+04   -4.52083e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48964e+04   -3.69959e+06    7.22976e+05   -2.97661e+06   -1.29181e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09950e+02   -2.06299e+02    9.34355e+01    4.45849e-06


DD  step 9914999  vol min/aver 0.647  load imb.: force  3.6%  pme mesh/force 0.615
           Step           Time
        9915000    19830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72591e+03    2.64752e+04    1.81900e+04    1.60033e+03   -4.28862e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16193e+03    1.55785e+05    6.13229e+05   -3.52195e+04   -4.52218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46210e+04   -3.70390e+06    7.22383e+05   -2.98152e+06   -1.29095e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09695e+02   -2.06514e+02    3.08857e+01    4.56627e-06


DD  step 9919999  vol min/aver 0.662  load imb.: force  4.0%  pme mesh/force 0.613
           Step           Time
        9920000    19840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61421e+03    2.62823e+04    1.82871e+04    1.72653e+03   -4.28749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22121e+03    1.56714e+05    6.15016e+05   -3.51505e+04   -4.52197e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50260e+04   -3.70052e+06    7.23056e+05   -2.97746e+06   -1.29008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09984e+02   -2.05707e+02    3.72908e+01    4.42754e-06


DD  step 9924999  vol min/aver 0.622  load imb.: force  4.2%  pme mesh/force 0.628
           Step           Time
        9925000    19850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69446e+03    2.63969e+04    1.84051e+04    1.53566e+03   -4.14324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10690e+03    1.56098e+05    6.09189e+05   -3.51358e+04   -4.51293e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49280e+04   -3.69785e+06    7.23791e+05   -2.97406e+06   -1.28924e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10299e+02   -2.05535e+02   -6.48739e+01    4.48784e-06


DD  step 9929999  vol min/aver 0.644  load imb.: force  4.8%  pme mesh/force 0.633
           Step           Time
        9930000    19860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47168e+03    2.66013e+04    1.81858e+04    1.67133e+03   -4.23104e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15083e+03    1.55760e+05    6.11958e+05   -3.51524e+04   -4.51306e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49493e+04   -3.69569e+06    7.21306e+05   -2.97439e+06   -1.28836e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09234e+02   -2.05728e+02   -2.17795e+00    4.46111e-06


DD  step 9934999  vol min/aver 0.656  load imb.: force  5.7%  pme mesh/force 0.653
           Step           Time
        9935000    19870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49496e+03    2.63104e+04    1.82094e+04    1.62104e+03   -4.14675e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08493e+03    1.56070e+05    6.11958e+05   -3.51632e+04   -4.51731e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48481e+04   -3.70002e+06    7.22029e+05   -2.97799e+06   -1.28752e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09544e+02   -2.05855e+02   -3.34751e+01    4.56224e-06


DD  step 9939999  vol min/aver 0.658  load imb.: force  3.3%  pme mesh/force 0.626
           Step           Time
        9940000    19880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60504e+03    2.65561e+04    1.82821e+04    1.73725e+03   -4.20460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13965e+03    1.55757e+05    6.12834e+05   -3.51610e+04   -4.51834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48446e+04   -3.69995e+06    7.23299e+05   -2.97665e+06   -1.28666e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10088e+02   -2.05829e+02    3.14445e+01    4.44295e-06


DD  step 9944999  vol min/aver 0.651  load imb.: force  4.6%  pme mesh/force 0.649
           Step           Time
        9945000    19890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54136e+03    2.66496e+04    1.80553e+04    1.56342e+03   -4.17323e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16051e+03    1.56589e+05    6.15105e+05   -3.51511e+04   -4.52136e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46735e+04   -3.70034e+06    7.23033e+05   -2.97731e+06   -1.28579e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09974e+02   -2.05714e+02    4.89180e+01    4.45955e-06


DD  step 9949999  vol min/aver 0.641  load imb.: force  3.2%  pme mesh/force 0.619
           Step           Time
        9950000    19900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42949e+03    2.62830e+04    1.83761e+04    1.63922e+03   -4.18021e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21383e+03    1.55983e+05    6.16734e+05   -3.52068e+04   -4.52359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48930e+04   -3.70143e+06    7.21998e+05   -2.97943e+06   -1.28492e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09530e+02   -2.06365e+02    1.06201e+02    4.44641e-06


DD  step 9954999  vol min/aver 0.634  load imb.: force  4.1%  pme mesh/force 0.621
           Step           Time
        9955000    19910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57197e+03    2.66063e+04    1.82427e+04    1.52971e+03   -4.10709e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29329e+03    1.55924e+05    6.08185e+05   -3.51318e+04   -4.51161e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49171e+04   -3.69758e+06    7.23678e+05   -2.97390e+06   -1.28413e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10251e+02   -2.05488e+02   -5.75270e+01    4.41122e-06


DD  step 9959999  vol min/aver 0.655  load imb.: force  4.1%  pme mesh/force 0.609
           Step           Time
        9960000    19920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59239e+03    2.65793e+04    1.82683e+04    1.56302e+03   -4.20709e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15761e+03    1.56178e+05    6.17431e+05   -3.52193e+04   -4.52524e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50620e+04   -3.70184e+06    7.22092e+05   -2.97974e+06   -1.28326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09571e+02   -2.06511e+02    9.75670e+01    4.50339e-06


DD  step 9964999  vol min/aver 0.660  load imb.: force  4.2%  pme mesh/force 0.631
           Step           Time
        9965000    19930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55645e+03    2.66866e+04    1.80018e+04    1.62117e+03   -4.11061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03466e+03    1.55979e+05    6.16485e+05   -3.51288e+04   -4.52401e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49586e+04   -3.70193e+06    7.22800e+05   -2.97913e+06   -1.28237e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09874e+02   -2.05453e+02    3.13320e+01    4.46383e-06


DD  step 9969999  vol min/aver 0.628  load imb.: force  5.1%  pme mesh/force 0.638
           Step           Time
        9970000    19940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34672e+03    2.64332e+04    1.84010e+04    1.67626e+03   -4.15718e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14438e+03    1.55661e+05    6.13439e+05   -3.51414e+04   -4.52002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50343e+04   -3.70118e+06    7.22201e+05   -2.97898e+06   -1.28152e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09617e+02   -2.05600e+02    1.59460e+01    4.46521e-06


DD  step 9974999  vol min/aver 0.624  load imb.: force  4.1%  pme mesh/force 0.607
           Step           Time
        9975000    19950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76871e+03    2.64891e+04    1.82358e+04    1.61000e+03   -4.09402e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13401e+03    1.55853e+05    6.14765e+05   -3.52366e+04   -4.52345e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49302e+04   -3.70299e+06    7.21000e+05   -2.98199e+06   -1.28070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09102e+02   -2.06714e+02    3.69800e+01    4.44131e-06


DD  step 9979999  vol min/aver 0.644  load imb.: force  4.6%  pme mesh/force 0.621
           Step           Time
        9980000    19960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.89888e+03    2.65671e+04    1.81146e+04    1.54204e+03   -4.20079e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09119e+03    1.55557e+05    6.13525e+05   -3.51669e+04   -4.51849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47208e+04   -3.69984e+06    7.22204e+05   -2.97764e+06   -1.27980e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09619e+02   -2.05898e+02   -1.01796e+01    4.45891e-06


DD  step 9984999  vol min/aver 0.657  load imb.: force  4.2%  pme mesh/force 0.626
           Step           Time
        9985000    19970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.81667e+03    2.65795e+04    1.81512e+04    1.66740e+03   -4.14902e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05291e+03    1.55749e+05    6.10462e+05   -3.52281e+04   -4.51520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47168e+04   -3.69939e+06    7.23513e+05   -2.97587e+06   -1.27897e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10180e+02   -2.06615e+02   -1.73299e+01    4.58724e-06


DD  step 9989999  vol min/aver 0.635  load imb.: force  4.8%  pme mesh/force 0.641
           Step           Time
        9990000    19980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32971e+03    2.67827e+04    1.82914e+04    1.56208e+03   -4.14138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07823e+03    1.56094e+05    6.11283e+05   -3.51516e+04   -4.51804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48670e+04   -3.70105e+06    7.23611e+05   -2.97743e+06   -1.27817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10222e+02   -2.05719e+02   -7.27264e+00    4.49718e-06


DD  step 9994999  vol min/aver 0.656  load imb.: force  3.7%  pme mesh/force 0.623
           Step           Time
        9995000    19990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67796e+03    2.70476e+04    1.81893e+04    1.55725e+03   -4.13179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07749e+03    1.55479e+05    6.10483e+05   -3.51474e+04   -4.51223e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48258e+04   -3.69617e+06    7.25389e+05   -2.97078e+06   -1.27731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10984e+02   -2.05670e+02   -4.40270e+01    4.54220e-06


DD  step 9999999  vol min/aver 0.632  load imb.: force  4.4%  pme mesh/force 0.638
           Step           Time
       10000000    20000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70280e+03    2.68594e+04    1.80873e+04    1.56956e+03   -4.15275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.31629e+03    1.55723e+05    6.11732e+05   -3.51993e+04   -4.51568e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49300e+04   -3.69812e+06    7.23536e+05   -2.97458e+06   -1.27641e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10190e+02   -2.06277e+02    2.84186e+01    4.70032e-06


DD  step 10004999  vol min/aver 0.659  load imb.: force  4.1%  pme mesh/force 0.609
           Step           Time
       10005000    20010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.82411e+03    2.64853e+04    1.80229e+04    1.61971e+03   -4.15602e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98350e+03    1.56120e+05    6.12448e+05   -3.51113e+04   -4.51429e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47604e+04   -3.69629e+06    7.20863e+05   -2.97543e+06   -1.27554e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09044e+02   -2.05248e+02   -4.08707e-01    4.51761e-06


DD  step 10009999  vol min/aver 0.681  load imb.: force  5.9%  pme mesh/force 0.643
           Step           Time
       10010000    20020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30677e+03    2.66897e+04    1.83081e+04    1.70309e+03   -4.17283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88588e+03    1.56167e+05    6.13043e+05   -3.51526e+04   -4.52193e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49337e+04   -3.70322e+06    7.25238e+05   -2.97798e+06   -1.27474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10919e+02   -2.05731e+02    2.98726e+00    4.48923e-06


DD  step 10014999  vol min/aver 0.662  load imb.: force  6.9%  pme mesh/force 0.680
           Step           Time
       10015000    20030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52784e+03    2.58736e+04    1.82051e+04    1.63022e+03   -4.19026e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15127e+03    1.56458e+05    6.10014e+05   -3.51657e+04   -4.51556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49574e+04   -3.70010e+06    7.24967e+05   -2.97513e+06   -1.27390e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10803e+02   -2.05884e+02   -3.13117e+01    4.43574e-06


DD  step 10019999  vol min/aver 0.683  load imb.: force  3.6%  pme mesh/force 0.621
           Step           Time
       10020000    20040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39124e+03    2.65491e+04    1.80356e+04    1.64257e+03   -4.23059e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30291e+03    1.56342e+05    6.17611e+05   -3.52133e+04   -4.52761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49378e+04   -3.70425e+06    7.22187e+05   -2.98206e+06   -1.27300e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09611e+02   -2.06441e+02    9.29273e+01    4.54246e-06


DD  step 10024999  vol min/aver 0.656  load imb.: force  4.9%  pme mesh/force 0.641
           Step           Time
       10025000    20050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58417e+03    2.62463e+04    1.80637e+04    1.63433e+03   -4.28578e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04895e+03    1.55993e+05    6.14982e+05   -3.51797e+04   -4.52303e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46584e+04   -3.70328e+06    7.20797e+05   -2.98249e+06   -1.27209e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09016e+02   -2.06048e+02    1.17984e+01    4.59935e-06


DD  step 10029999  vol min/aver 0.633  load imb.: force  3.3%  pme mesh/force 0.615
           Step           Time
       10030000    20060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62757e+03    2.65904e+04    1.83128e+04    1.63024e+03   -4.12133e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10152e+03    1.55753e+05    6.09973e+05   -3.51706e+04   -4.51581e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48686e+04   -3.70024e+06    7.23851e+05   -2.97639e+06   -1.27126e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10325e+02   -2.05941e+02   -6.06614e+01    4.55405e-06

Writing checkpoint, step 10032450 at Tue Jan 31 19:10:39 2023



DD  step 10034999  vol min/aver 0.647  load imb.: force  3.7%  pme mesh/force 0.606
           Step           Time
       10035000    20070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.86207e+03    2.66297e+04    1.82626e+04    1.68902e+03   -4.16399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12851e+03    1.55190e+05    6.10382e+05   -3.51782e+04   -4.51475e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51815e+04   -3.69877e+06    7.21339e+05   -2.97743e+06   -1.27036e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09248e+02   -2.06030e+02   -5.32495e+01    4.46820e-06


DD  step 10039999  vol min/aver 0.662  load imb.: force  4.1%  pme mesh/force 0.609
           Step           Time
       10040000    20080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63243e+03    2.66559e+04    1.80613e+04    1.60934e+03   -4.24046e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14866e+03    1.55878e+05    6.13562e+05   -3.52144e+04   -4.52164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49027e+04   -3.70265e+06    7.24175e+05   -2.97847e+06   -1.26954e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10464e+02   -2.06454e+02    9.26057e+00    4.67769e-06


DD  step 10044999  vol min/aver 0.636  load imb.: force  5.7%  pme mesh/force 0.635
           Step           Time
       10045000    20090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55408e+03    2.63808e+04    1.80728e+04    1.62200e+03   -4.11036e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29405e+03    1.55875e+05    6.13087e+05   -3.51743e+04   -4.51881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49428e+04   -3.70026e+06    7.23008e+05   -2.97726e+06   -1.26871e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09963e+02   -2.05984e+02    7.02478e+00    4.55376e-06


DD  step 10049999  vol min/aver 0.675  load imb.: force  3.6%  pme mesh/force 0.618
           Step           Time
       10050000    20100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31160e+03    2.61942e+04    1.80281e+04    1.54135e+03   -4.13431e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.32055e+03    1.55891e+05    6.14070e+05   -3.51863e+04   -4.51959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47332e+04   -3.70082e+06    7.20860e+05   -2.97996e+06   -1.26786e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09043e+02   -2.06124e+02    1.52381e+01    4.42948e-06


DD  step 10054999  vol min/aver 0.637  load imb.: force  3.2%  pme mesh/force 0.618
           Step           Time
       10055000    20110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44745e+03    2.64877e+04    1.81624e+04    1.58103e+03   -4.23204e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14181e+03    1.55730e+05    6.08627e+05   -3.51420e+04   -4.51286e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48848e+04   -3.69917e+06    7.21150e+05   -2.97802e+06   -1.26703e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09167e+02   -2.05607e+02   -3.17245e+01    4.57145e-06


DD  step 10059999  vol min/aver 0.663  load imb.: force  4.6%  pme mesh/force 0.620
           Step           Time
       10060000    20120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62639e+03    2.65111e+04    1.80062e+04    1.68203e+03   -4.14412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18319e+03    1.55495e+05    6.10615e+05   -3.51671e+04   -4.51458e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48917e+04   -3.69888e+06    7.23231e+05   -2.97565e+06   -1.26617e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10059e+02   -2.05901e+02   -3.45287e+01    4.71387e-06


DD  step 10064999  vol min/aver 0.631  load imb.: force  3.5%  pme mesh/force 0.611
           Step           Time
       10065000    20130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57528e+03    2.67307e+04    1.81576e+04    1.64278e+03   -4.13308e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20600e+03    1.55631e+05    6.15110e+05   -3.52332e+04   -4.52557e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49586e+04   -3.70492e+06    7.24373e+05   -2.98055e+06   -1.26526e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10549e+02   -2.06674e+02    4.05130e+01    4.56206e-06


DD  step 10069999  vol min/aver 0.628  load imb.: force  4.4%  pme mesh/force 0.625
           Step           Time
       10070000    20140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37348e+03    2.65509e+04    1.80695e+04    1.66622e+03   -4.17527e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09836e+03    1.55486e+05    6.09693e+05   -3.52101e+04   -4.51712e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48604e+04   -3.70271e+06    7.22327e+05   -2.98038e+06   -1.26446e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09671e+02   -2.06403e+02   -3.62287e+01    4.61323e-06


DD  step 10074999  vol min/aver 0.620  load imb.: force  4.2%  pme mesh/force 0.612
           Step           Time
       10075000    20150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61489e+03    2.69994e+04    1.80699e+04    1.62740e+03   -4.06279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14771e+03    1.56100e+05    6.12602e+05   -3.51889e+04   -4.51806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52527e+04   -3.69890e+06    7.23152e+05   -2.97575e+06   -1.26355e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10025e+02   -2.06156e+02    2.69788e+01    4.65510e-06


DD  step 10079999  vol min/aver 0.641  load imb.: force  4.2%  pme mesh/force 0.614
           Step           Time
       10080000    20160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31585e+03    2.63310e+04    1.80072e+04    1.61694e+03   -4.08702e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23017e+03    1.56359e+05    6.10244e+05   -3.52520e+04   -4.51892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48822e+04   -3.70327e+06    7.23503e+05   -2.97977e+06   -1.26274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10176e+02   -2.06895e+02   -1.97653e+01    4.59224e-06


DD  step 10084999  vol min/aver 0.636  load imb.: force  4.1%  pme mesh/force 0.612
           Step           Time
       10085000    20170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55526e+03    2.64232e+04    1.80126e+04    1.51874e+03   -4.09862e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25005e+03    1.56014e+05    6.10570e+05   -3.50911e+04   -4.51255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48855e+04   -3.69651e+06    7.21695e+05   -2.97482e+06   -1.26190e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09400e+02   -2.05012e+02   -3.89615e+01    4.77066e-06


DD  step 10089999  vol min/aver 0.625  load imb.: force  3.8%  pme mesh/force 0.621
           Step           Time
       10090000    20180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59341e+03    2.63477e+04    1.80456e+04    1.55548e+03   -4.21071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10543e+03    1.56155e+05    6.17200e+05   -3.51907e+04   -4.52315e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48485e+04   -3.70070e+06    7.22638e+05   -2.97806e+06   -1.26105e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09805e+02   -2.06177e+02    1.01597e+02    4.58752e-06


DD  step 10094999  vol min/aver 0.615  load imb.: force  4.7%  pme mesh/force 0.637
           Step           Time
       10095000    20190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55600e+03    2.67847e+04    1.83688e+04    1.56724e+03   -4.22789e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15213e+03    1.55602e+05    6.10890e+05   -3.51736e+04   -4.51419e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51466e+04   -3.69752e+06    7.23259e+05   -2.97427e+06   -1.26017e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10071e+02   -2.05977e+02   -6.77440e+00    4.82074e-06


DD  step 10099999  vol min/aver 0.601  load imb.: force  4.0%  pme mesh/force 0.618
           Step           Time
       10100000    20200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42093e+03    2.64762e+04    1.81166e+04    1.67231e+03   -4.07735e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29957e+03    1.55732e+05    6.14137e+05   -3.51032e+04   -4.52218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48106e+04   -3.70270e+06    7.22705e+05   -2.97999e+06   -1.25928e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09833e+02   -2.05154e+02   -1.77943e+00    4.63166e-06


DD  step 10104999  vol min/aver 0.672  load imb.: force  3.6%  pme mesh/force 0.634
           Step           Time
       10105000    20210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73631e+03    2.68038e+04    1.80902e+04    1.69619e+03   -4.06326e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09432e+03    1.55459e+05    6.12825e+05   -3.52192e+04   -4.52099e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47848e+04   -3.70278e+06    7.22761e+05   -2.98002e+06   -1.25842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09857e+02   -2.06510e+02    1.12561e+01    4.78281e-06


DD  step 10109999  vol min/aver 0.638  load imb.: force  4.2%  pme mesh/force 0.618
           Step           Time
       10110000    20220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63471e+03    2.60904e+04    1.81414e+04    1.63565e+03   -4.12772e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01605e+03    1.56035e+05    6.14340e+05   -3.52020e+04   -4.51987e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46212e+04   -3.70069e+06    7.23433e+05   -2.97725e+06   -1.25757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10145e+02   -2.06309e+02    5.02342e+01    4.56057e-06


DD  step 10114999  vol min/aver 0.624  load imb.: force  5.7%  pme mesh/force 0.652
           Step           Time
       10115000    20230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49543e+03    2.67841e+04    1.80689e+04    1.70046e+03   -4.25755e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29479e+03    1.56661e+05    6.12226e+05   -3.51400e+04   -4.51588e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49940e+04   -3.69705e+06    7.24407e+05   -2.97264e+06   -1.25673e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10563e+02   -2.05584e+02   -5.38928e+00    4.63068e-06


DD  step 10119999  vol min/aver 0.661  load imb.: force  3.2%  pme mesh/force 0.613
           Step           Time
       10120000    20240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.80025e+03    2.66313e+04    1.79360e+04    1.58058e+03   -4.16649e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03566e+03    1.56047e+05    6.11975e+05   -3.51924e+04   -4.51873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50300e+04   -3.70105e+06    7.25851e+05   -2.97520e+06   -1.25585e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11182e+02   -2.06197e+02   -3.59549e+01    4.70663e-06


DD  step 10124999  vol min/aver 0.665  load imb.: force  4.2%  pme mesh/force 0.629
           Step           Time
       10125000    20250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.85498e+03    2.69051e+04    1.82771e+04    1.61724e+03   -4.17659e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14367e+03    1.55310e+05    6.12915e+05   -3.51716e+04   -4.51744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49585e+04   -3.69880e+06    7.22671e+05   -2.97613e+06   -1.25495e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09819e+02   -2.05953e+02    2.50307e+01    4.68768e-06


DD  step 10129999  vol min/aver 0.627  load imb.: force  4.7%  pme mesh/force 0.638
           Step           Time
       10130000    20260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75856e+03    2.65563e+04    1.80175e+04    1.64337e+03   -4.20725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13845e+03    1.56158e+05    6.14100e+05   -3.51520e+04   -4.51845e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49169e+04   -3.69852e+06    7.24304e+05   -2.97421e+06   -1.25413e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10519e+02   -2.05724e+02    1.86017e+01    4.76391e-06


DD  step 10134999  vol min/aver 0.623  load imb.: force  5.3%  pme mesh/force 0.643
           Step           Time
       10135000    20270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51295e+03    2.60285e+04    1.82068e+04    1.71219e+03   -4.13505e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18954e+03    1.56710e+05    6.11977e+05   -3.52288e+04   -4.52036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47840e+04   -3.70260e+06    7.21100e+05   -2.98150e+06   -1.25325e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09145e+02   -2.06622e+02    5.99963e+00    4.59652e-06


DD  step 10139999  vol min/aver 0.617  load imb.: force  5.6%  pme mesh/force 0.618
           Step           Time
       10140000    20280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38585e+03    2.62412e+04    1.80759e+04    1.58265e+03   -4.12653e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18206e+03    1.56390e+05    6.11578e+05   -3.51871e+04   -4.51902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47291e+04   -3.70217e+06    7.23720e+05   -2.97844e+06   -1.25249e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10269e+02   -2.06134e+02    7.85165e+00    4.82563e-06


DD  step 10144999  vol min/aver 0.640  load imb.: force  6.7%  pme mesh/force 0.653
           Step           Time
       10145000    20290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50060e+03    2.63890e+04    1.81280e+04    1.61514e+03   -4.16279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06511e+03    1.55716e+05    6.12169e+05   -3.51909e+04   -4.51605e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47533e+04   -3.69907e+06    7.22953e+05   -2.97611e+06   -1.25162e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09940e+02   -2.06179e+02   -1.43213e+01    4.68734e-06


DD  step 10149999  vol min/aver 0.681  load imb.: force  3.3%  pme mesh/force 0.615
           Step           Time
       10150000    20300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28736e+03    2.62674e+04    1.80668e+04    1.58777e+03   -4.26088e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22078e+03    1.56576e+05    6.10698e+05   -3.51506e+04   -4.51517e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50674e+04   -3.69881e+06    7.25009e+05   -2.97380e+06   -1.25079e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10821e+02   -2.05707e+02   -2.97844e+01    4.84237e-06


DD  step 10154999  vol min/aver 0.664  load imb.: force  4.2%  pme mesh/force 0.616
           Step           Time
       10155000    20310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43636e+03    2.62062e+04    1.80941e+04    1.59735e+03   -4.06738e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20679e+03    1.56662e+05    6.12222e+05   -3.52181e+04   -4.51943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51128e+04   -3.70118e+06    7.22000e+05   -2.97918e+06   -1.24984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09531e+02   -2.06497e+02   -8.39899e+00    4.66606e-06


DD  step 10159999  vol min/aver 0.623  load imb.: force  4.0%  pme mesh/force 0.601
           Step           Time
       10160000    20320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24913e+03    2.67147e+04    1.78401e+04    1.62060e+03   -4.14794e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14638e+03    1.56639e+05    6.14886e+05   -3.51841e+04   -4.52013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47230e+04   -3.69965e+06    7.22543e+05   -2.97710e+06   -1.24901e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09764e+02   -2.06099e+02    7.91208e+01    4.65994e-06


DD  step 10164999  vol min/aver 0.665  load imb.: force  4.1%  pme mesh/force 0.613
           Step           Time
       10165000    20330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56053e+03    2.66906e+04    1.82034e+04    1.68373e+03   -4.17696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18452e+03    1.55995e+05    6.11839e+05   -3.52033e+04   -4.51839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49105e+04   -3.70070e+06    7.26357e+05   -2.97434e+06   -1.24822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11399e+02   -2.06324e+02    8.59409e+00    4.80980e-06


DD  step 10169999  vol min/aver 0.661  load imb.: force  3.3%  pme mesh/force 0.627
           Step           Time
       10170000    20340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62208e+03    2.62519e+04    1.82306e+04    1.57698e+03   -4.22514e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98883e+03    1.56235e+05    6.14640e+05   -3.51391e+04   -4.51734e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50377e+04   -3.69713e+06    7.22384e+05   -2.97474e+06   -1.24736e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09696e+02   -2.05574e+02    4.20863e+01    4.68098e-06


DD  step 10174999  vol min/aver 0.681  load imb.: force  4.3%  pme mesh/force 0.623
           Step           Time
       10175000    20350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.88465e+03    2.68095e+04    1.80676e+04    1.61968e+03   -4.24323e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12448e+03    1.56117e+05    6.10324e+05   -3.51966e+04   -4.51279e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48626e+04   -3.69642e+06    7.24233e+05   -2.97219e+06   -1.24648e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10488e+02   -2.06246e+02    1.69227e+01    4.60901e-06


DD  step 10179999  vol min/aver 0.620  load imb.: force  5.7%  pme mesh/force 0.692
           Step           Time
       10180000    20360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.83344e+03    2.69968e+04    1.81116e+04    1.47697e+03   -4.15215e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18393e+03    1.55854e+05    6.13452e+05   -3.51796e+04   -4.51650e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49163e+04   -3.69701e+06    7.23630e+05   -2.97338e+06   -1.24565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10230e+02   -2.06047e+02    4.41545e+01    4.75746e-06


DD  step 10184999  vol min/aver 0.629  load imb.: force  4.3%  pme mesh/force 0.638
           Step           Time
       10185000    20370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45759e+03    2.62486e+04    1.80271e+04    1.50964e+03   -4.08986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14043e+03    1.56196e+05    6.11019e+05   -3.51454e+04   -4.51510e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49410e+04   -3.69879e+06    7.21887e+05   -2.97690e+06   -1.24481e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09483e+02   -2.05646e+02   -2.43258e+01    4.68003e-06


DD  step 10189999  vol min/aver 0.685  load imb.: force  5.0%  pme mesh/force 0.636
           Step           Time
       10190000    20380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77146e+03    2.67203e+04    1.78480e+04    1.58324e+03   -4.02733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09908e+03    1.55996e+05    6.12175e+05   -3.51539e+04   -4.52023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48692e+04   -3.70234e+06    7.23672e+05   -2.97867e+06   -1.24396e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10248e+02   -2.05747e+02   -3.24043e+01    4.71390e-06


DD  step 10194999  vol min/aver 0.615  load imb.: force  4.1%  pme mesh/force 0.618
           Step           Time
       10195000    20390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73393e+03    2.66045e+04    1.80457e+04    1.49765e+03   -4.13002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92806e+03    1.56499e+05    6.12055e+05   -3.51747e+04   -4.52066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45995e+04   -3.70300e+06    7.22774e+05   -2.98023e+06   -1.24311e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09863e+02   -2.05990e+02   -5.17535e+01    4.64650e-06


DD  step 10199999  vol min/aver 0.665  load imb.: force  3.5%  pme mesh/force 0.640
           Step           Time
       10200000    20400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67309e+03    2.64946e+04    1.81707e+04    1.57336e+03   -4.24241e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10818e+03    1.56450e+05    6.12084e+05   -3.51808e+04   -4.51812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51172e+04   -3.69988e+06    7.24258e+05   -2.97562e+06   -1.24226e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10499e+02   -2.06061e+02    7.76978e-02    4.68720e-06


DD  step 10204999  vol min/aver 0.649  load imb.: force  4.4%  pme mesh/force 0.617
           Step           Time
       10205000    20410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78624e+03    2.70115e+04    1.82785e+04    1.58804e+03   -4.22628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22382e+03    1.56532e+05    6.14292e+05   -3.51218e+04   -4.51783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49468e+04   -3.69652e+06    7.24161e+05   -2.97236e+06   -1.24136e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10458e+02   -2.05372e+02    5.09421e+01    4.58878e-06


DD  step 10209999  vol min/aver 0.621  load imb.: force  3.9%  pme mesh/force 0.603
           Step           Time
       10210000    20420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37500e+03    2.66057e+04    1.81572e+04    1.56056e+03   -4.12742e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14539e+03    1.56589e+05    6.10275e+05   -3.51698e+04   -4.51325e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51059e+04   -3.69673e+06    7.21678e+05   -2.97505e+06   -1.24055e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09393e+02   -2.05932e+02   -1.51578e+01    4.62159e-06


DD  step 10214999  vol min/aver 0.625  load imb.: force  5.4%  pme mesh/force 0.629
           Step           Time
       10215000    20430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.89236e+03    2.58228e+04    1.80812e+04    1.63072e+03   -4.16458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13613e+03    1.56558e+05    6.14808e+05   -3.51681e+04   -4.52282e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48541e+04   -3.70237e+06    7.23265e+05   -2.97911e+06   -1.23966e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10073e+02   -2.05912e+02    3.16607e+01    4.58082e-06


DD  step 10219999  vol min/aver 0.655  load imb.: force  7.1%  pme mesh/force 0.676
           Step           Time
       10220000    20440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29963e+03    2.63372e+04    1.82594e+04    1.67206e+03   -4.28000e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06196e+03    1.56690e+05    6.10288e+05   -3.51453e+04   -4.51714e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51557e+04   -3.70080e+06    7.19358e+05   -2.98145e+06   -1.23880e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08399e+02   -2.05645e+02   -5.17897e+01    4.60297e-06


DD  step 10224999  vol min/aver 0.628  load imb.: force  3.4%  pme mesh/force 0.612
           Step           Time
       10225000    20450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53210e+03    2.65820e+04    1.81410e+04    1.59603e+03   -4.20792e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07875e+03    1.56197e+05    6.12600e+05   -3.51957e+04   -4.51863e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49557e+04   -3.70035e+06    7.22031e+05   -2.97832e+06   -1.23791e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09544e+02   -2.06235e+02    1.17691e+01    4.71619e-06


DD  step 10229999  vol min/aver 0.594  load imb.: force  2.9%  pme mesh/force 0.632
           Step           Time
       10230000    20460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.79497e+03    2.67284e+04    1.83130e+04    1.61386e+03   -4.19132e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15551e+03    1.55952e+05    6.11005e+05   -3.51410e+04   -4.51502e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48628e+04   -3.69793e+06    7.26484e+05   -2.97145e+06   -1.23713e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11454e+02   -2.05595e+02   -6.51469e+01    4.47354e-06


DD  step 10234999  vol min/aver 0.648  load imb.: force  4.3%  pme mesh/force 0.619
           Step           Time
       10235000    20470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43954e+03    2.66748e+04    1.80540e+04    1.56047e+03   -4.24416e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00388e+03    1.56545e+05    6.16330e+05   -3.52143e+04   -4.52505e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49101e+04   -3.70300e+06    7.25212e+05   -2.97778e+06   -1.23631e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10908e+02   -2.06453e+02    8.09193e+01    4.51185e-06


DD  step 10239999  vol min/aver 0.676  load imb.: force  4.6%  pme mesh/force 0.611
           Step           Time
       10240000    20480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60879e+03    2.65104e+04    1.81917e+04    1.59810e+03   -4.09144e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07062e+03    1.56444e+05    6.15496e+05   -3.52195e+04   -4.52478e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48631e+04   -3.70331e+06    7.25225e+05   -2.97808e+06   -1.23544e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10914e+02   -2.06513e+02    5.00196e+01    4.65559e-06


DD  step 10244999  vol min/aver 0.678  load imb.: force  3.7%  pme mesh/force 0.619
           Step           Time
       10245000    20490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74188e+03    2.67003e+04    1.78573e+04    1.60574e+03   -4.12525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91197e+03    1.56370e+05    6.12702e+05   -3.51942e+04   -4.51437e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48333e+04   -3.69596e+06    7.22815e+05   -2.97315e+06   -1.23461e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09881e+02   -2.06218e+02    5.60780e+00    4.61507e-06


DD  step 10249999  vol min/aver 0.661  load imb.: force  4.6%  pme mesh/force 0.612
           Step           Time
       10250000    20500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46360e+03    2.65175e+04    1.77187e+04    1.61403e+03   -4.12017e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17072e+03    1.57221e+05    6.14865e+05   -3.52835e+04   -4.52408e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47854e+04   -3.70313e+06    7.26429e+05   -2.97670e+06   -1.23374e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11430e+02   -2.07264e+02    8.83044e+01    4.57504e-06


DD  step 10254999  vol min/aver 0.664  load imb.: force  3.3%  pme mesh/force 0.626
           Step           Time
       10255000    20510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47484e+03    2.66911e+04    1.79657e+04    1.45746e+03   -4.07650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23217e+03    1.56449e+05    6.12114e+05   -3.51373e+04   -4.52040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47703e+04   -3.70246e+06    7.24817e+05   -2.97764e+06   -1.23291e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10739e+02   -2.05552e+02   -1.82844e+01    4.64267e-06


DD  step 10259999  vol min/aver 0.660  load imb.: force  4.6%  pme mesh/force 0.616
           Step           Time
       10260000    20520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69317e+03    2.64243e+04    1.81247e+04    1.62117e+03   -4.15279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22518e+03    1.56526e+05    6.10410e+05   -3.52026e+04   -4.51487e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50966e+04   -3.69811e+06    7.24642e+05   -2.97347e+06   -1.23204e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10664e+02   -2.06316e+02    1.66576e+00    4.59209e-06


DD  step 10264999  vol min/aver 0.644  load imb.: force  3.2%  pme mesh/force 0.624
           Step           Time
       10265000    20530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44591e+03    2.63409e+04    1.82805e+04    1.59508e+03   -4.31007e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03169e+03    1.56554e+05    6.10852e+05   -3.51857e+04   -4.51839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48627e+04   -3.70192e+06    7.21380e+05   -2.98054e+06   -1.23114e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09265e+02   -2.06118e+02   -1.60529e+01    4.50117e-06


DD  step 10269999  vol min/aver 0.633  load imb.: force  4.0%  pme mesh/force 0.609
           Step           Time
       10270000    20540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77032e+03    2.68304e+04    1.82039e+04    1.71905e+03   -4.23106e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94586e+03    1.56128e+05    6.13748e+05   -3.51568e+04   -4.51766e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48603e+04   -3.69784e+06    7.24654e+05   -2.97319e+06   -1.23026e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10669e+02   -2.05780e+02    9.27170e+00    4.57917e-06

Writing checkpoint, step 10271950 at Tue Jan 31 19:25:39 2023



DD  step 10274999  vol min/aver 0.650  load imb.: force  4.0%  pme mesh/force 0.616
           Step           Time
       10275000    20550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59107e+03    2.68502e+04    1.82558e+04    1.66368e+03   -4.19785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23178e+03    1.55656e+05    6.09086e+05   -3.52321e+04   -4.51553e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45949e+04   -3.70103e+06    7.21125e+05   -2.97990e+06   -1.22939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09156e+02   -2.06661e+02   -2.34292e+01    4.66216e-06


DD  step 10279999  vol min/aver 0.681  load imb.: force  3.4%  pme mesh/force 0.616
           Step           Time
       10280000    20560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54498e+03    2.68979e+04    1.82282e+04    1.72710e+03   -4.20438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16082e+03    1.55617e+05    6.11691e+05   -3.51250e+04   -4.51492e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50825e+04   -3.69730e+06    7.25383e+05   -2.97192e+06   -1.22861e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10981e+02   -2.05408e+02   -1.95183e+01    4.70087e-06


DD  step 10284999  vol min/aver 0.595  load imb.: force  3.2%  pme mesh/force 0.614
           Step           Time
       10285000    20570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.84396e+03    2.67258e+04    1.81018e+04    1.70064e+03   -4.21373e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08840e+03    1.55839e+05    6.12125e+05   -3.51069e+04   -4.51437e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49210e+04   -3.69635e+06    7.25648e+05   -2.97070e+06   -1.22773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11095e+02   -2.05197e+02   -1.49067e+01    4.67256e-06


DD  step 10289999  vol min/aver 0.677  load imb.: force  6.0%  pme mesh/force 0.643
           Step           Time
       10290000    20580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49379e+03    2.67212e+04    1.81650e+04    1.63561e+03   -4.27714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21028e+03    1.56026e+05    6.13018e+05   -3.51502e+04   -4.51991e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49408e+04   -3.70113e+06    7.22903e+05   -2.97823e+06   -1.22684e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09918e+02   -2.05703e+02   -6.32338e+00    4.59768e-06


DD  step 10294999  vol min/aver 0.676  load imb.: force  4.1%  pme mesh/force 0.627
           Step           Time
       10295000    20590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76546e+03    2.63658e+04    1.80695e+04    1.46388e+03   -4.23538e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02713e+03    1.56014e+05    6.15639e+05   -3.51665e+04   -4.52603e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50236e+04   -3.70506e+06    7.22623e+05   -2.98244e+06   -1.22601e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09798e+02   -2.05894e+02   -1.25975e+01    4.65723e-06


DD  step 10299999  vol min/aver 0.660  load imb.: force  4.5%  pme mesh/force 0.628
           Step           Time
       10300000    20600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65572e+03    2.64163e+04    1.81096e+04    1.69325e+03   -4.20555e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08272e+03    1.55436e+05    6.13499e+05   -3.51399e+04   -4.51482e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48396e+04   -3.69644e+06    7.23101e+05   -2.97334e+06   -1.22520e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10003e+02   -2.05583e+02    2.00866e+01    4.59107e-06


DD  step 10304999  vol min/aver 0.683  load imb.: force  3.5%  pme mesh/force 0.613
           Step           Time
       10305000    20610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49700e+03    2.62189e+04    1.80433e+04    1.62745e+03   -4.03145e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16028e+03    1.55613e+05    6.17214e+05   -3.52023e+04   -4.52436e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51104e+04   -3.70211e+06    7.23057e+05   -2.97906e+06   -1.22429e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09984e+02   -2.06313e+02    9.82100e+01    4.67309e-06


DD  step 10309999  vol min/aver 0.667  load imb.: force  3.6%  pme mesh/force 0.620
           Step           Time
       10310000    20620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51260e+03    2.62873e+04    1.82039e+04    1.59340e+03   -4.19881e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11794e+03    1.56139e+05    6.10120e+05   -3.51044e+04   -4.51493e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50805e+04   -3.69918e+06    7.21775e+05   -2.97740e+06   -1.22344e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09435e+02   -2.05168e+02   -8.67119e+01    4.69211e-06


DD  step 10314999  vol min/aver 0.702  load imb.: force  5.6%  pme mesh/force 0.640
           Step           Time
       10315000    20630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.82089e+03    2.65871e+04    1.81610e+04    1.63500e+03   -4.18414e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09883e+03    1.55864e+05    6.12582e+05   -3.51567e+04   -4.51806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48953e+04   -3.69975e+06    7.25196e+05   -2.97456e+06   -1.22264e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10901e+02   -2.05779e+02   -1.39796e+01    4.64329e-06


DD  step 10319999  vol min/aver 0.657  load imb.: force  4.2%  pme mesh/force 0.627
           Step           Time
       10320000    20640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31217e+03    2.63073e+04    1.81168e+04    1.76547e+03   -4.24180e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13382e+03    1.55943e+05    6.09592e+05   -3.51938e+04   -4.51509e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47181e+04   -3.70064e+06    7.22563e+05   -2.97808e+06   -1.22173e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09773e+02   -2.06213e+02   -1.21313e+01    4.56188e-06


DD  step 10324999  vol min/aver 0.656  load imb.: force  4.5%  pme mesh/force 0.613
           Step           Time
       10325000    20650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.81693e+03    2.66468e+04    1.80980e+04    1.72332e+03   -4.20090e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01441e+03    1.55739e+05    6.12631e+05   -3.52268e+04   -4.51774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49330e+04   -3.69956e+06    7.25148e+05   -2.97441e+06   -1.22086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10881e+02   -2.06599e+02    7.53708e+00    4.67553e-06


DD  step 10329999  vol min/aver 0.690  load imb.: force  3.9%  pme mesh/force 0.605
           Step           Time
       10330000    20660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74310e+03    2.62834e+04    1.79283e+04    1.69213e+03   -4.09258e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12328e+03    1.55995e+05    6.13143e+05   -3.51707e+04   -4.51646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51339e+04   -3.69768e+06    7.24681e+05   -2.97300e+06   -1.22005e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10680e+02   -2.05943e+02    3.02730e+01    4.64017e-06


DD  step 10334999  vol min/aver 0.677  load imb.: force  4.2%  pme mesh/force 0.620
           Step           Time
       10335000    20670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47725e+03    2.59282e+04    1.82641e+04    1.68974e+03   -4.26326e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.36414e+03    1.56335e+05    6.12935e+05   -3.51279e+04   -4.52004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48739e+04   -3.70156e+06    7.21773e+05   -2.97979e+06   -1.21920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09434e+02   -2.05442e+02   -2.98787e+01    4.51663e-06


DD  step 10339999  vol min/aver 0.667  load imb.: force  4.1%  pme mesh/force 0.619
           Step           Time
       10340000    20680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65043e+03    2.63322e+04    1.82113e+04    1.60035e+03   -4.15171e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24655e+03    1.56310e+05    6.15184e+05   -3.51657e+04   -4.51886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48998e+04   -3.69774e+06    7.23172e+05   -2.97457e+06   -1.21830e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10034e+02   -2.05884e+02    8.98333e+01    4.64014e-06


DD  step 10344999  vol min/aver 0.653  load imb.: force  5.2%  pme mesh/force 0.624
           Step           Time
       10345000    20690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33538e+03    2.65883e+04    1.80992e+04    1.71700e+03   -4.10076e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20783e+03    1.56053e+05    6.12008e+05   -3.51302e+04   -4.51832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51239e+04   -3.70041e+06    7.25130e+05   -2.97528e+06   -1.21752e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10873e+02   -2.05469e+02   -4.48071e+01    4.65265e-06


DD  step 10349999  vol min/aver 0.662  load imb.: force  3.5%  pme mesh/force 0.623
           Step           Time
       10350000    20700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66103e+03    2.70065e+04    1.83250e+04    1.78594e+03   -4.22362e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18563e+03    1.55656e+05    6.12174e+05   -3.51421e+04   -4.51282e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46714e+04   -3.69472e+06    7.22719e+05   -2.97200e+06   -1.21659e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09840e+02   -2.05609e+02    4.36561e+01    4.65736e-06


DD  step 10354999  vol min/aver 0.695  load imb.: force  4.9%  pme mesh/force 0.647
           Step           Time
       10355000    20710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77918e+03    2.70568e+04    1.80977e+04    1.70782e+03   -4.12380e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97323e+03    1.55729e+05    6.10234e+05   -3.51662e+04   -4.51735e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49026e+04   -3.70116e+06    7.24623e+05   -2.97653e+06   -1.21579e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10656e+02   -2.05890e+02   -7.41561e+01    4.61866e-06


DD  step 10359999  vol min/aver 0.656  load imb.: force  3.9%  pme mesh/force 0.611
           Step           Time
       10360000    20720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65949e+03    2.64737e+04    1.80724e+04    1.58678e+03   -4.24808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11322e+03    1.55871e+05    6.12861e+05   -3.51993e+04   -4.51439e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49860e+04   -3.69621e+06    7.23614e+05   -2.97260e+06   -1.21494e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10223e+02   -2.06277e+02    3.83672e+01    4.70466e-06


DD  step 10364999  vol min/aver 0.668  load imb.: force  4.5%  pme mesh/force 0.627
           Step           Time
       10365000    20730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50150e+03    2.68523e+04    1.78761e+04    1.58115e+03   -4.17438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.31754e+03    1.56196e+05    6.13380e+05   -3.51091e+04   -4.51642e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49305e+04   -3.69706e+06    7.23180e+05   -2.97388e+06   -1.21405e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10037e+02   -2.05222e+02    6.28977e+01    4.66867e-06


DD  step 10369999  vol min/aver 0.654  load imb.: force  4.6%  pme mesh/force 0.629
           Step           Time
       10370000    20740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44301e+03    2.65157e+04    1.81852e+04    1.58101e+03   -4.17189e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11110e+03    1.56148e+05    6.12596e+05   -3.51820e+04   -4.51751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47162e+04   -3.69957e+06    7.22071e+05   -2.97750e+06   -1.21324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09561e+02   -2.06075e+02    2.12624e+01    4.60564e-06


DD  step 10374999  vol min/aver 0.669  load imb.: force  4.9%  pme mesh/force 0.619
           Step           Time
       10375000    20750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56234e+03    2.65879e+04    1.81916e+04    1.68238e+03   -4.11254e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23454e+03    1.55885e+05    6.12323e+05   -3.52271e+04   -4.51842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45370e+04   -3.70075e+06    7.23212e+05   -2.97754e+06   -1.21236e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10051e+02   -2.06603e+02    2.09284e+01    4.73367e-06


DD  step 10379999  vol min/aver 0.616  load imb.: force  4.1%  pme mesh/force 0.614
           Step           Time
       10380000    20760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62770e+03    2.63589e+04    1.82925e+04    1.55570e+03   -4.17350e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09063e+03    1.56028e+05    6.14746e+05   -3.51106e+04   -4.52125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48518e+04   -3.70098e+06    7.24680e+05   -2.97630e+06   -1.21153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10680e+02   -2.05240e+02    1.78714e+01    4.75497e-06


DD  step 10384999  vol min/aver 0.622  load imb.: force  4.4%  pme mesh/force 0.650
           Step           Time
       10385000    20770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38497e+03    2.66997e+04    1.81201e+04    1.54112e+03   -4.14318e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06520e+03    1.55967e+05    6.14537e+05   -3.51637e+04   -4.52128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47651e+04   -3.70150e+06    7.23072e+05   -2.97843e+06   -1.21068e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09991e+02   -2.05860e+02   -3.26443e+00    4.66045e-06


DD  step 10389999  vol min/aver 0.662  load imb.: force  3.4%  pme mesh/force 0.612
           Step           Time
       10390000    20780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69282e+03    2.69182e+04    1.82872e+04    1.68772e+03   -4.32301e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96258e+03    1.55949e+05    6.03138e+05   -3.51642e+04   -4.50552e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50292e+04   -3.69634e+06    7.20428e+05   -2.97591e+06   -1.20980e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08857e+02   -2.05867e+02   -1.45700e+02    4.69323e-06


DD  step 10394999  vol min/aver 0.657  load imb.: force  5.4%  pme mesh/force 0.654
           Step           Time
       10395000    20790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62712e+03    2.65050e+04    1.81613e+04    1.62018e+03   -4.13541e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07923e+03    1.55907e+05    6.14263e+05   -3.51474e+04   -4.52038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51533e+04   -3.70035e+06    7.25171e+05   -2.97518e+06   -1.20893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10891e+02   -2.05670e+02    3.93662e+01    4.64765e-06


DD  step 10399999  vol min/aver 0.648  load imb.: force  3.7%  pme mesh/force 0.620
           Step           Time
       10400000    20800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57418e+03    2.67759e+04    1.80764e+04    1.66405e+03   -4.12192e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98713e+03    1.55686e+05    6.16100e+05   -3.52404e+04   -4.52265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48976e+04   -3.70125e+06    7.24777e+05   -2.97647e+06   -1.20812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10722e+02   -2.06758e+02    7.06326e+01    4.62970e-06


DD  step 10404999  vol min/aver 0.681  load imb.: force  4.1%  pme mesh/force 0.678
           Step           Time
       10405000    20810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.01006e+04    2.65709e+04    1.79328e+04    1.60201e+03   -4.16567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99904e+03    1.56003e+05    6.09930e+05   -3.51603e+04   -4.51384e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51324e+04   -3.69789e+06    7.22480e+05   -2.97541e+06   -1.20723e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09737e+02   -2.05821e+02   -6.64348e+01    4.79834e-06


DD  step 10409999  vol min/aver 0.665  load imb.: force  3.6%  pme mesh/force 0.608
           Step           Time
       10410000    20820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54893e+03    2.60893e+04    1.81910e+04    1.60455e+03   -4.24815e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03963e+03    1.56784e+05    6.10418e+05   -3.51206e+04   -4.51478e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47564e+04   -3.69872e+06    7.24271e+05   -2.97445e+06   -1.20643e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10505e+02   -2.05357e+02   -9.33577e+01    4.74873e-06


DD  step 10414999  vol min/aver 0.631  load imb.: force  4.1%  pme mesh/force 0.617
           Step           Time
       10415000    20830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52990e+03    2.70314e+04    1.82387e+04    1.81560e+03   -4.28482e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12714e+03    1.55248e+05    6.11223e+05   -3.52039e+04   -4.51362e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52021e+04   -3.69669e+06    7.24149e+05   -2.97254e+06   -1.20551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10453e+02   -2.06331e+02   -2.17485e+01    4.71881e-06


DD  step 10419999  vol min/aver 0.646  load imb.: force  4.2%  pme mesh/force 0.608
           Step           Time
       10420000    20840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70440e+03    2.66724e+04    1.84423e+04    1.67918e+03   -4.11740e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04577e+03    1.55753e+05    6.08268e+05   -3.51572e+04   -4.51333e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51972e+04   -3.69885e+06    7.23268e+05   -2.97558e+06   -1.20464e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10075e+02   -2.05784e+02   -1.06544e+02    4.58752e-06


DD  step 10424999  vol min/aver 0.645  load imb.: force  6.8%  pme mesh/force 0.671
           Step           Time
       10425000    20850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28800e+03    2.68208e+04    1.79018e+04    1.58241e+03   -4.11873e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16746e+03    1.55612e+05    6.17268e+05   -3.52288e+04   -4.52546e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50595e+04   -3.70311e+06    7.22282e+05   -2.98082e+06   -1.20375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09652e+02   -2.06623e+02    9.45086e+01    4.79028e-06


DD  step 10429999  vol min/aver 0.608  load imb.: force  6.0%  pme mesh/force 0.647
           Step           Time
       10430000    20860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51916e+03    2.65332e+04    1.81596e+04    1.70535e+03   -4.16602e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11219e+03    1.56271e+05    6.08758e+05   -3.50958e+04   -4.51078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49423e+04   -3.69604e+06    7.21925e+05   -2.97412e+06   -1.20291e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09499e+02   -2.05067e+02   -7.67393e+01    4.60338e-06


DD  step 10434999  vol min/aver 0.616  load imb.: force  4.0%  pme mesh/force 0.612
           Step           Time
       10435000    20870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48179e+03    2.65078e+04    1.80340e+04    1.47110e+03   -4.04425e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14488e+03    1.55544e+05    6.13366e+05   -3.51933e+04   -4.51893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46528e+04   -3.70096e+06    7.21947e+05   -2.97901e+06   -1.20212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09508e+02   -2.06207e+02   -2.37274e+00    4.53740e-06


DD  step 10439999  vol min/aver 0.620  load imb.: force  3.8%  pme mesh/force 0.615
           Step           Time
       10440000    20880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52478e+03    2.63612e+04    1.79766e+04    1.54735e+03   -4.16818e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07835e+03    1.56006e+05    6.07492e+05   -3.51313e+04   -4.51030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48460e+04   -3.69776e+06    7.18984e+05   -2.97878e+06   -1.20119e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08238e+02   -2.05482e+02   -9.82026e+01    4.73715e-06


DD  step 10444999  vol min/aver 0.687  load imb.: force  4.0%  pme mesh/force 0.636
           Step           Time
       10445000    20890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.96377e+03    2.70616e+04    1.80859e+04    1.59719e+03   -4.25207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95293e+03    1.55682e+05    6.14570e+05   -3.52501e+04   -4.52070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48029e+04   -3.70048e+06    7.22661e+05   -2.97782e+06   -1.20034e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09815e+02   -2.06873e+02    4.64625e+01    4.62568e-06


DD  step 10449999  vol min/aver 0.678  load imb.: force  4.1%  pme mesh/force 0.630
           Step           Time
       10450000    20900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39346e+03    2.63891e+04    1.80671e+04    1.62776e+03   -4.10599e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14051e+03    1.56573e+05    6.11008e+05   -3.51638e+04   -4.51685e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48498e+04   -3.70007e+06    7.23081e+05   -2.97699e+06   -1.19953e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09994e+02   -2.05862e+02    4.03488e-01    4.71119e-06


DD  step 10454999  vol min/aver 0.672  load imb.: force  3.5%  pme mesh/force 0.610
           Step           Time
       10455000    20910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64491e+03    2.65782e+04    1.80305e+04    1.53819e+03   -4.23019e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13585e+03    1.56038e+05    6.11822e+05   -3.51964e+04   -4.51777e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47659e+04   -3.70064e+06    7.23401e+05   -2.97724e+06   -1.19871e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10132e+02   -2.06243e+02    7.73793e+00    4.68071e-06


DD  step 10459999  vol min/aver 0.644  load imb.: force  4.5%  pme mesh/force 0.643
           Step           Time
       10460000    20920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.85464e+03    2.70757e+04    1.80485e+04    1.67091e+03   -4.17171e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.90890e+03    1.56452e+05    6.13501e+05   -3.51793e+04   -4.51761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50281e+04   -3.69743e+06    7.21446e+05   -2.97598e+06   -1.19779e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09294e+02   -2.06043e+02    5.49408e-01    4.59407e-06


DD  step 10464999  vol min/aver 0.698  load imb.: force  3.4%  pme mesh/force 0.609
           Step           Time
       10465000    20930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.95220e+03    2.61623e+04    1.81662e+04    1.70141e+03   -4.14024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01888e+03    1.56421e+05    6.09777e+05   -3.51483e+04   -4.51492e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50060e+04   -3.69901e+06    7.22076e+05   -2.97693e+06   -1.19698e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09564e+02   -2.05680e+02   -1.10870e+02    4.78821e-06


DD  step 10469999  vol min/aver 0.668  load imb.: force  4.3%  pme mesh/force 0.634
           Step           Time
       10470000    20940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63315e+03    2.67639e+04    1.81948e+04    1.64136e+03   -4.13887e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02635e+03    1.56053e+05    6.14131e+05   -3.51630e+04   -4.52060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48516e+04   -3.70061e+06    7.24129e+05   -2.97648e+06   -1.19615e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10444e+02   -2.05852e+02    4.28210e+01    4.71718e-06


DD  step 10474999  vol min/aver 0.653  load imb.: force  4.9%  pme mesh/force 0.626
           Step           Time
       10475000    20950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44733e+03    2.68857e+04    1.79354e+04    1.60731e+03   -4.19265e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05307e+03    1.56004e+05    6.16444e+05   -3.51446e+04   -4.52202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50631e+04   -3.69992e+06    7.22355e+05   -2.97756e+06   -1.19523e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09683e+02   -2.05638e+02    6.02666e+01    4.64667e-06


DD  step 10479999  vol min/aver 0.630  load imb.: force  4.8%  pme mesh/force 0.631
           Step           Time
       10480000    20960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64169e+03    2.58883e+04    1.81822e+04    1.63253e+03   -4.06610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06751e+03    1.56661e+05    6.11788e+05   -3.51734e+04   -4.51839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47264e+04   -3.70104e+06    7.22086e+05   -2.97895e+06   -1.19445e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09568e+02   -2.05974e+02   -3.63938e+01    4.68171e-06


DD  step 10484999  vol min/aver 0.698  load imb.: force  4.1%  pme mesh/force 0.610
           Step           Time
       10485000    20970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67861e+03    2.63090e+04    1.81145e+04    1.73916e+03   -4.13550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09652e+03    1.56413e+05    6.13941e+05   -3.51847e+04   -4.52017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47779e+04   -3.70042e+06    7.25547e+05   -2.97487e+06   -1.19360e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11052e+02   -2.06106e+02    3.02954e+01    4.76944e-06


DD  step 10489999  vol min/aver 0.657  load imb.: force  3.5%  pme mesh/force 0.603
           Step           Time
       10490000    20980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40530e+03    2.67657e+04    1.80731e+04    1.54845e+03   -4.19564e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15933e+03    1.56385e+05    6.10027e+05   -3.51380e+04   -4.51362e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50392e+04   -3.69755e+06    7.22791e+05   -2.97476e+06   -1.19274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09870e+02   -2.05560e+02   -2.89514e+01    4.67896e-06


DD  step 10494999  vol min/aver 0.685  load imb.: force  3.7%  pme mesh/force 0.615
           Step           Time
       10495000    20990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52509e+03    2.64637e+04    1.81257e+04    1.56809e+03   -4.04654e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22029e+03    1.57005e+05    6.12024e+05   -3.51873e+04   -4.51924e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46283e+04   -3.70092e+06    7.24248e+05   -2.97667e+06   -1.19190e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10495e+02   -2.06137e+02    1.59695e+01    4.76012e-06


DD  step 10499999  vol min/aver 0.674  load imb.: force  4.0%  pme mesh/force 0.607
           Step           Time
       10500000    21000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57502e+03    2.66012e+04    1.83607e+04    1.66441e+03   -4.15441e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08933e+03    1.56893e+05    6.17246e+05   -3.52136e+04   -4.52411e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51999e+04   -3.69985e+06    7.26736e+05   -2.97311e+06   -1.19105e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11562e+02   -2.06445e+02    1.33723e+02    4.65238e-06


DD  step 10504999  vol min/aver 0.698  load imb.: force  4.2%  pme mesh/force 0.611
           Step           Time
       10505000    21010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61182e+03    2.68521e+04    1.81040e+04    1.60997e+03   -4.07739e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93238e+03    1.56470e+05    6.13621e+05   -3.51728e+04   -4.51981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46981e+04   -3.70016e+06    7.23636e+05   -2.97652e+06   -1.19018e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10233e+02   -2.05968e+02   -1.66588e+01    4.68801e-06


DD  step 10509999  vol min/aver 0.698  load imb.: force  3.4%  pme mesh/force 0.627
           Step           Time
       10510000    21020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73512e+03    2.67817e+04    1.81364e+04    1.65314e+03   -4.22781e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01084e+03    1.56681e+05    6.12849e+05   -3.51589e+04   -4.51759e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49530e+04   -3.69818e+06    7.23196e+05   -2.97498e+06   -1.18931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10044e+02   -2.05805e+02   -3.75490e+01    4.70762e-06

Writing checkpoint, step 10511650 at Tue Jan 31 19:40:39 2023



DD  step 10514999  vol min/aver 0.682  load imb.: force  3.4%  pme mesh/force 0.607
           Step           Time
       10515000    21030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56918e+03    2.64227e+04    1.80925e+04    1.56749e+03   -4.06264e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18114e+03    1.56259e+05    6.11081e+05   -3.51501e+04   -4.51503e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51138e+04   -3.69796e+06    7.23661e+05   -2.97430e+06   -1.18849e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10243e+02   -2.05702e+02    7.09465e+00    4.56606e-06


DD  step 10519999  vol min/aver 0.665  load imb.: force  3.9%  pme mesh/force 0.619
           Step           Time
       10520000    21040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73516e+03    2.63835e+04    1.80573e+04    1.61722e+03   -4.15071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10770e+03    1.56589e+05    6.10751e+05   -3.52538e+04   -4.51912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47735e+04   -3.70250e+06    7.22573e+05   -2.97993e+06   -1.18766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09777e+02   -2.06916e+02   -3.49350e+01    4.68210e-06


DD  step 10524999  vol min/aver 0.683  load imb.: force  3.8%  pme mesh/force 0.616
           Step           Time
       10525000    21050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62463e+03    2.67218e+04    1.80494e+04    1.58439e+03   -4.11848e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07306e+03    1.56030e+05    6.10991e+05   -3.51615e+04   -4.51761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49852e+04   -3.70083e+06    7.22393e+05   -2.97844e+06   -1.18678e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09700e+02   -2.05835e+02   -5.20387e+01    4.72147e-06


DD  step 10529999  vol min/aver 0.677  load imb.: force  3.7%  pme mesh/force 0.632
           Step           Time
       10530000    21060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74518e+03    2.65097e+04    1.79543e+04    1.58400e+03   -4.13267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08554e+03    1.56762e+05    6.13766e+05   -3.51579e+04   -4.51752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46703e+04   -3.69774e+06    7.24932e+05   -2.97280e+06   -1.18590e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10788e+02   -2.05792e+02    2.76579e+01    4.75599e-06


DD  step 10534999  vol min/aver 0.669  load imb.: force  3.6%  pme mesh/force 0.606
           Step           Time
       10535000    21070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50264e+03    2.63890e+04    1.82062e+04    1.51985e+03   -4.19379e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20199e+03    1.56648e+05    6.08269e+05   -3.51520e+04   -4.51371e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52233e+04   -3.69910e+06    7.22555e+05   -2.97654e+06   -1.18511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09769e+02   -2.05723e+02   -7.85860e+01    4.57243e-06


DD  step 10539999  vol min/aver 0.682  load imb.: force  4.1%  pme mesh/force 0.620
           Step           Time
       10540000    21080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68278e+03    2.66621e+04    1.81184e+04    1.62285e+03   -4.09750e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24046e+03    1.56452e+05    6.12314e+05   -3.51149e+04   -4.51770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48555e+04   -3.69896e+06    7.22861e+05   -2.97610e+06   -1.18425e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09900e+02   -2.05290e+02   -5.34953e+00    4.74604e-06


DD  step 10544999  vol min/aver 0.650  load imb.: force  4.2%  pme mesh/force 0.636
           Step           Time
       10545000    21090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66780e+03    2.60494e+04    1.81315e+04    1.46850e+03   -4.17400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01849e+03    1.56805e+05    6.09996e+05   -3.51214e+04   -4.51870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48537e+04   -3.70300e+06    7.21936e+05   -2.98107e+06   -1.18340e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09504e+02   -2.05366e+02   -1.09826e+02    4.63758e-06


DD  step 10549999  vol min/aver 0.666  load imb.: force  3.8%  pme mesh/force 0.614
           Step           Time
       10550000    21100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57083e+03    2.63856e+04    1.81824e+04    1.56537e+03   -4.16537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07485e+03    1.56336e+05    6.12240e+05   -3.51387e+04   -4.52124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47533e+04   -3.70343e+06    7.21716e+05   -2.98172e+06   -1.18258e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09409e+02   -2.05569e+02   -6.15343e+01    4.54575e-06


DD  step 10554999  vol min/aver 0.700  load imb.: force  4.3%  pme mesh/force 0.626
           Step           Time
       10555000    21110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.89645e+03    2.64840e+04    1.80269e+04    1.60737e+03   -4.21896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03017e+03    1.56574e+05    6.12000e+05   -3.51388e+04   -4.51782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48552e+04   -3.69970e+06    7.21796e+05   -2.97790e+06   -1.18166e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09444e+02   -2.05569e+02   -4.35764e+01    4.79522e-06


DD  step 10559999  vol min/aver 0.664  load imb.: force  5.1%  pme mesh/force 0.640
           Step           Time
       10560000    21120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64187e+03    2.68609e+04    1.82372e+04    1.67045e+03   -4.21318e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24048e+03    1.56476e+05    6.11228e+05   -3.51945e+04   -4.51802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48507e+04   -3.70022e+06    7.23010e+05   -2.97721e+06   -1.18080e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09964e+02   -2.06221e+02   -2.58265e+01    4.59757e-06


DD  step 10564999  vol min/aver 0.664  load imb.: force  4.4%  pme mesh/force 0.609
           Step           Time
       10565000    21130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61915e+03    2.67353e+04    1.84442e+04    1.62168e+03   -4.12359e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19695e+03    1.55875e+05    6.13280e+05   -3.51809e+04   -4.51968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48854e+04   -3.70033e+06    7.23691e+05   -2.97664e+06   -1.17998e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10256e+02   -2.06062e+02   -3.09334e+00    4.70886e-06


DD  step 10569999  vol min/aver 0.644  load imb.: force  4.0%  pme mesh/force 0.619
           Step           Time
       10570000    21140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37242e+03    2.61940e+04    1.81460e+04    1.58089e+03   -4.19480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26575e+03    1.56424e+05    6.12065e+05   -3.51373e+04   -4.51767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49759e+04   -3.69998e+06    7.22116e+05   -2.97787e+06   -1.17915e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09581e+02   -2.05552e+02    3.88676e+01    4.56927e-06


DD  step 10574999  vol min/aver 0.664  load imb.: force  4.9%  pme mesh/force 0.627
           Step           Time
       10575000    21150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.92872e+03    2.69050e+04    1.82414e+04    1.65711e+03   -4.15129e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03503e+03    1.56521e+05    6.11497e+05   -3.51860e+04   -4.51631e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49919e+04   -3.69787e+06    7.24164e+05   -2.97371e+06   -1.17827e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10459e+02   -2.06122e+02    1.35324e+01    4.70122e-06


DD  step 10579999  vol min/aver 0.710  load imb.: force  4.2%  pme mesh/force 0.619
           Step           Time
       10580000    21160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58301e+03    2.67942e+04    1.79775e+04    1.67188e+03   -4.13869e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24522e+03    1.56496e+05    6.12578e+05   -3.51803e+04   -4.51779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49786e+04   -3.69878e+06    7.23657e+05   -2.97513e+06   -1.17741e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10242e+02   -2.06055e+02    3.82533e+01    4.70494e-06


DD  step 10584999  vol min/aver 0.685  load imb.: force  3.5%  pme mesh/force 0.615
           Step           Time
       10585000    21170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.03592e+03    2.65098e+04    1.81440e+04    1.58824e+03   -4.16199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08319e+03    1.56711e+05    6.13177e+05   -3.51434e+04   -4.52125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48316e+04   -3.70247e+06    7.24819e+05   -2.97765e+06   -1.17664e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10740e+02   -2.05623e+02    1.25908e+01    4.68785e-06


DD  step 10589999  vol min/aver 0.684  load imb.: force  6.3%  pme mesh/force 0.700
           Step           Time
       10590000    21180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35656e+03    2.63290e+04    1.82196e+04    1.67015e+03   -4.14406e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19640e+03    1.56609e+05    6.13477e+05   -3.52052e+04   -4.52049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47792e+04   -3.70120e+06    7.22280e+05   -2.97892e+06   -1.17571e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09651e+02   -2.06346e+02    2.08370e+01    4.61821e-06


DD  step 10594999  vol min/aver 0.679  load imb.: force  4.0%  pme mesh/force 0.627
           Step           Time
       10595000    21190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45193e+03    2.65192e+04    1.81246e+04    1.58417e+03   -4.21376e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05994e+03    1.56671e+05    6.11718e+05   -3.51544e+04   -4.52003e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47694e+04   -3.70250e+06    7.23080e+05   -2.97942e+06   -1.17485e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09994e+02   -2.05752e+02   -5.02071e+01    4.63491e-06


DD  step 10599999  vol min/aver 0.679  load imb.: force  3.5%  pme mesh/force 0.622
           Step           Time
       10600000    21200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54799e+03    2.70521e+04    1.81114e+04    1.62290e+03   -4.26559e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04596e+03    1.56408e+05    6.08630e+05   -3.50990e+04   -4.51302e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48116e+04   -3.69816e+06    7.21095e+05   -2.97706e+06   -1.17391e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09143e+02   -2.05105e+02   -8.92484e+01    4.60027e-06


DD  step 10604999  vol min/aver 0.694  load imb.: force  4.7%  pme mesh/force 0.632
           Step           Time
       10605000    21210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54781e+03    2.68685e+04    1.79669e+04    1.58190e+03   -4.22493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18424e+03    1.56619e+05    6.11183e+05   -3.51279e+04   -4.51811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46873e+04   -3.70083e+06    7.26524e+05   -2.97430e+06   -1.17313e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11471e+02   -2.05442e+02   -1.80540e+01    4.67711e-06


DD  step 10609999  vol min/aver 0.692  load imb.: force  3.5%  pme mesh/force 0.638
           Step           Time
       10610000    21220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65454e+03    2.69513e+04    1.83260e+04    1.64706e+03   -4.16789e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10190e+03    1.56177e+05    6.07551e+05   -3.51956e+04   -4.51185e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49824e+04   -3.69782e+06    7.24052e+05   -2.97377e+06   -1.17224e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10411e+02   -2.06233e+02   -5.24991e+01    4.72804e-06


DD  step 10614999  vol min/aver 0.649  load imb.: force  3.1%  pme mesh/force 0.631
           Step           Time
       10615000    21230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74828e+03    2.67327e+04    1.80548e+04    1.69499e+03   -4.07525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11798e+03    1.56447e+05    6.12492e+05   -3.51445e+04   -4.51865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47334e+04   -3.69985e+06    7.23445e+05   -2.97641e+06   -1.17137e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10151e+02   -2.05636e+02   -3.18638e+01    4.74043e-06


DD  step 10619999  vol min/aver 0.660  load imb.: force  3.6%  pme mesh/force 0.619
           Step           Time
       10620000    21240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34620e+03    2.63693e+04    1.79990e+04    1.60929e+03   -4.09056e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20171e+03    1.56793e+05    6.13102e+05   -3.52498e+04   -4.52437e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48476e+04   -3.70544e+06    7.21219e+05   -2.98422e+06   -1.17054e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09196e+02   -2.06869e+02   -8.73967e+00    4.68785e-06


DD  step 10624999  vol min/aver 0.667  load imb.: force  4.1%  pme mesh/force 0.612
           Step           Time
       10625000    21250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42401e+03    2.65843e+04    1.80231e+04    1.49734e+03   -4.21945e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10506e+03    1.56435e+05    6.11752e+05   -3.51950e+04   -4.51925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48362e+04   -3.70200e+06    7.24372e+05   -2.97763e+06   -1.16966e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10548e+02   -2.06227e+02   -3.32925e+01    4.65333e-06


DD  step 10629999  vol min/aver 0.702  load imb.: force  4.4%  pme mesh/force 0.620
           Step           Time
       10630000    21260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74646e+03    2.64732e+04    1.81187e+04    1.71815e+03   -4.12180e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10717e+03    1.56513e+05    6.13778e+05   -3.51278e+04   -4.52088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50176e+04   -3.70066e+06    7.23494e+05   -2.97716e+06   -1.16876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10172e+02   -2.05441e+02   -3.83882e+01    4.59467e-06


DD  step 10634999  vol min/aver 0.672  load imb.: force  3.8%  pme mesh/force 0.622
           Step           Time
       10635000    21270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62809e+03    2.70443e+04    1.82270e+04    1.53943e+03   -4.05035e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17728e+03    1.56697e+05    6.07609e+05   -3.52407e+04   -4.51317e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48893e+04   -3.69865e+06    7.26075e+05   -2.97257e+06   -1.16794e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11278e+02   -2.06762e+02   -1.23842e+01    4.61513e-06


DD  step 10639999  vol min/aver 0.663  load imb.: force  3.8%  pme mesh/force 0.636
           Step           Time
       10640000    21280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77195e+03    2.63357e+04    1.80737e+04    1.64831e+03   -4.06167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11154e+03    1.56159e+05    6.10486e+05   -3.52002e+04   -4.51773e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51417e+04   -3.70127e+06    7.23746e+05   -2.97752e+06   -1.16711e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10280e+02   -2.06288e+02   -3.32690e+01    4.75110e-06


DD  step 10644999  vol min/aver 0.692  load imb.: force  4.1%  pme mesh/force 0.610
           Step           Time
       10645000    21290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55371e+03    2.71030e+04    1.82145e+04    1.59809e+03   -4.16525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97421e+03    1.55863e+05    6.13875e+05   -3.51566e+04   -4.51828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51244e+04   -3.69830e+06    7.20473e+05   -2.97782e+06   -1.16621e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08877e+02   -2.05777e+02    2.00287e+01    4.57000e-06


DD  step 10649999  vol min/aver 0.676  load imb.: force  6.8%  pme mesh/force 0.642
           Step           Time
       10650000    21300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67389e+03    2.62150e+04    1.82543e+04    1.60950e+03   -4.07702e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27304e+03    1.56391e+05    6.12850e+05   -3.51414e+04   -4.51423e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48401e+04   -3.69534e+06    7.22559e+05   -2.97278e+06   -1.16536e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09771e+02   -2.05600e+02    5.47533e+01    4.49411e-06


DD  step 10654999  vol min/aver 0.662  load imb.: force  4.5%  pme mesh/force 0.626
           Step           Time
       10655000    21310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.87893e+03    2.67403e+04    1.78812e+04    1.66250e+03   -4.13538e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03525e+03    1.55554e+05    6.10924e+05   -3.51964e+04   -4.51639e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50520e+04   -3.69999e+06    7.24986e+05   -2.97501e+06   -1.16456e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10811e+02   -2.06243e+02   -2.50968e+01    4.53614e-06


DD  step 10659999  vol min/aver 0.677  load imb.: force  4.2%  pme mesh/force 0.612
           Step           Time
       10660000    21320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73452e+03    2.66531e+04    1.83544e+04    1.68481e+03   -4.18102e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16651e+03    1.55923e+05    6.12391e+05   -3.51375e+04   -4.51797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48142e+04   -3.69957e+06    7.23351e+05   -2.97622e+06   -1.16369e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10110e+02   -2.05554e+02   -3.01178e+01    4.54487e-06


DD  step 10664999  vol min/aver 0.668  load imb.: force  3.7%  pme mesh/force 0.610
           Step           Time
       10665000    21330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28882e+03    2.68832e+04    1.80622e+04    1.57316e+03   -4.06108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06232e+03    1.55942e+05    6.15605e+05   -3.51924e+04   -4.52104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46327e+04   -3.70024e+06    7.23063e+05   -2.97718e+06   -1.16284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09987e+02   -2.06197e+02    8.87613e+01    4.56770e-06


DD  step 10669999  vol min/aver 0.664  load imb.: force  3.8%  pme mesh/force 0.621
           Step           Time
       10670000    21340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55505e+03    2.65161e+04    1.80472e+04    1.58291e+03   -4.21161e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12388e+03    1.56240e+05    6.17223e+05   -3.51403e+04   -4.52497e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51625e+04   -3.70188e+06    7.22389e+05   -2.97949e+06   -1.16196e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09698e+02   -2.05587e+02    5.66684e+01    4.48774e-06


DD  step 10674999  vol min/aver 0.675  load imb.: force  3.8%  pme mesh/force 0.616
           Step           Time
       10675000    21350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65257e+03    2.68530e+04    1.81466e+04    1.59824e+03   -4.21124e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24282e+03    1.55931e+05    6.12054e+05   -3.51565e+04   -4.51715e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49151e+04   -3.69912e+06    7.21813e+05   -2.97731e+06   -1.16105e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09451e+02   -2.05776e+02   -7.17747e+00    4.53772e-06


DD  step 10679999  vol min/aver 0.672  load imb.: force  4.8%  pme mesh/force 0.637
           Step           Time
       10680000    21360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53682e+03    2.65329e+04    1.82585e+04    1.71087e+03   -4.24761e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00389e+03    1.56444e+05    6.11909e+05   -3.51609e+04   -4.51661e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47658e+04   -3.69885e+06    7.24758e+05   -2.97410e+06   -1.16026e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10714e+02   -2.05828e+02    1.02966e+01    4.47016e-06


DD  step 10684999  vol min/aver 0.675  load imb.: force  3.5%  pme mesh/force 0.608
           Step           Time
       10685000    21370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46548e+03    2.71812e+04    1.81197e+04    1.62758e+03   -4.20710e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21200e+03    1.56617e+05    6.12570e+05   -3.52074e+04   -4.51793e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49098e+04   -3.69864e+06    7.23660e+05   -2.97498e+06   -1.15937e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10243e+02   -2.06372e+02    2.74872e+01    4.68441e-06


DD  step 10689999  vol min/aver 0.642  load imb.: force  3.4%  pme mesh/force 0.609
           Step           Time
       10690000    21380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47600e+03    2.69887e+04    1.82728e+04    1.53148e+03   -4.24548e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13079e+03    1.56191e+05    6.08755e+05   -3.51569e+04   -4.51242e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50772e+04   -3.69740e+06    7.25454e+05   -2.97195e+06   -1.15858e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11012e+02   -2.05781e+02   -3.30122e+01    4.67523e-06


DD  step 10694999  vol min/aver 0.664  load imb.: force  3.1%  pme mesh/force 0.619
           Step           Time
       10695000    21390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43344e+03    2.66197e+04    1.81577e+04    1.66397e+03   -4.27107e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27953e+03    1.56309e+05    6.13397e+05   -3.51848e+04   -4.51826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.53360e+04   -3.69852e+06    7.20894e+05   -2.97763e+06   -1.15763e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09057e+02   -2.06107e+02    4.54934e+01    4.46120e-06


DD  step 10699999  vol min/aver 0.666  load imb.: force  5.7%  pme mesh/force 0.646
           Step           Time
       10700000    21400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56528e+03    2.66265e+04    1.81191e+04    1.70832e+03   -4.11065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07386e+03    1.55963e+05    6.16324e+05   -3.51917e+04   -4.52458e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48252e+04   -3.70268e+06    7.23629e+05   -2.97905e+06   -1.15683e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10230e+02   -2.06189e+02    7.33694e+01    4.68600e-06


DD  step 10704999  vol min/aver 0.669  load imb.: force  4.0%  pme mesh/force 0.611
           Step           Time
       10705000    21410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56671e+03    2.67493e+04    1.82501e+04    1.61456e+03   -4.13397e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16568e+03    1.56310e+05    6.14242e+05   -3.51416e+04   -4.52222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50777e+04   -3.70152e+06    7.23672e+05   -2.97785e+06   -1.15600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10248e+02   -2.05602e+02    2.16890e+01    4.66030e-06


DD  step 10709999  vol min/aver 0.654  load imb.: force  3.6%  pme mesh/force 0.628
           Step           Time
       10710000    21420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66971e+03    2.63751e+04    1.81677e+04    1.65589e+03   -4.12202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09710e+03    1.56691e+05    6.13120e+05   -3.50836e+04   -4.51931e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47772e+04   -3.69996e+06    7.24314e+05   -2.97565e+06   -1.15512e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10523e+02   -2.04925e+02   -3.56535e+01    4.57244e-06


DD  step 10714999  vol min/aver 0.657  load imb.: force  6.9%  pme mesh/force 0.694
           Step           Time
       10715000    21430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37476e+03    2.67678e+04    1.81757e+04    1.74187e+03   -4.30842e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18450e+03    1.56163e+05    6.14690e+05   -3.52198e+04   -4.52211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46302e+04   -3.70191e+06    7.22038e+05   -2.97987e+06   -1.15425e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09547e+02   -2.06518e+02    6.96459e+01    4.62332e-06


DD  step 10719999  vol min/aver 0.659  load imb.: force  4.7%  pme mesh/force 0.617
           Step           Time
       10720000    21440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52743e+03    2.61102e+04    1.81877e+04    1.55056e+03   -4.20091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10313e+03    1.56772e+05    6.11680e+05   -3.51961e+04   -4.51992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48692e+04   -3.70252e+06    7.22315e+05   -2.98020e+06   -1.15343e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09666e+02   -2.06240e+02   -1.50754e+01    4.51993e-06


DD  step 10724999  vol min/aver 0.635  load imb.: force  3.7%  pme mesh/force 0.608
           Step           Time
       10725000    21450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60183e+03    2.64426e+04    1.80981e+04    1.64546e+03   -4.17434e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14538e+03    1.56377e+05    6.11981e+05   -3.52145e+04   -4.51606e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48359e+04   -3.69833e+06    7.23047e+05   -2.97528e+06   -1.15260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09980e+02   -2.06456e+02    1.28129e+01    4.62763e-06


DD  step 10729999  vol min/aver 0.648  load imb.: force  3.9%  pme mesh/force 0.615
           Step           Time
       10730000    21460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56211e+03    2.68425e+04    1.82935e+04    1.55855e+03   -4.10902e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07099e+03    1.56458e+05    6.13069e+05   -3.51756e+04   -4.51836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45549e+04   -3.69923e+06    7.22091e+05   -2.97714e+06   -1.15167e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09570e+02   -2.06000e+02    3.13913e+01    4.60498e-06


DD  step 10734999  vol min/aver 0.639  load imb.: force  5.1%  pme mesh/force 0.625
           Step           Time
       10735000    21470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49978e+03    2.64880e+04    1.82208e+04    1.59235e+03   -4.26887e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05428e+03    1.56433e+05    6.10837e+05   -3.52622e+04   -4.52046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47946e+04   -3.70407e+06    7.26330e+05   -2.97774e+06   -1.15087e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11388e+02   -2.07014e+02   -2.01205e+01    4.59041e-06


DD  step 10739999  vol min/aver 0.677  load imb.: force  4.6%  pme mesh/force 0.607
           Step           Time
       10740000    21480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69702e+03    2.69860e+04    1.82403e+04    1.63257e+03   -4.19157e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13931e+03    1.56616e+05    6.12640e+05   -3.51662e+04   -4.51606e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49950e+04   -3.69647e+06    7.21126e+05   -2.97535e+06   -1.14993e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09156e+02   -2.05891e+02    3.19382e-01    4.36089e-06


DD  step 10744999  vol min/aver 0.659  load imb.: force  4.7%  pme mesh/force 0.618
           Step           Time
       10745000    21490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51399e+03    2.62641e+04    1.81878e+04    1.66229e+03   -4.17864e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02248e+03    1.56855e+05    6.12202e+05   -3.51067e+04   -4.51802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50351e+04   -3.69956e+06    7.23621e+05   -2.97594e+06   -1.14920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10226e+02   -2.05195e+02   -3.92415e+01    4.67366e-06


DD  step 10749999  vol min/aver 0.665  load imb.: force  5.4%  pme mesh/force 0.656
           Step           Time
       10750000    21500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28092e+03    2.67122e+04    1.82485e+04    1.62834e+03   -4.27583e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13306e+03    1.56746e+05    6.17649e+05   -3.52256e+04   -4.52608e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46551e+04   -3.70253e+06    7.22749e+05   -2.97978e+06   -1.14830e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09852e+02   -2.06585e+02    1.15055e+02    4.52584e-06

Writing checkpoint, step 10750550 at Tue Jan 31 19:55:39 2023



DD  step 10754999  vol min/aver 0.656  load imb.: force  5.1%  pme mesh/force 0.659
           Step           Time
       10755000    21510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74929e+03    2.68819e+04    1.80544e+04    1.51059e+03   -4.16780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20064e+03    1.56394e+05    6.11910e+05   -3.51778e+04   -4.51773e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50332e+04   -3.69934e+06    7.21397e+05   -2.97795e+06   -1.14741e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09273e+02   -2.06025e+02    1.56718e+00    4.55620e-06


DD  step 10759999  vol min/aver 0.667  load imb.: force  4.5%  pme mesh/force 0.616
           Step           Time
       10760000    21520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42116e+03    2.67162e+04    1.81707e+04    1.66007e+03   -4.22427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02374e+03    1.57192e+05    6.09769e+05   -3.51097e+04   -4.51567e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48436e+04   -3.69921e+06    7.22494e+05   -2.97671e+06   -1.14657e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09743e+02   -2.05230e+02   -6.54419e+01    4.57502e-06


DD  step 10764999  vol min/aver 0.666  load imb.: force  4.0%  pme mesh/force 0.611
           Step           Time
       10765000    21530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30399e+03    2.63814e+04    1.82811e+04    1.72763e+03   -4.19152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18762e+03    1.56466e+05    6.08769e+05   -3.52002e+04   -4.51575e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48125e+04   -3.70121e+06    7.22231e+05   -2.97898e+06   -1.14575e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09630e+02   -2.06288e+02   -3.88208e+01    4.71363e-06


DD  step 10769999  vol min/aver 0.635  load imb.: force  4.8%  pme mesh/force 0.631
           Step           Time
       10770000    21540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.86772e+03    2.67274e+04    1.80405e+04    1.61242e+03   -4.10159e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06029e+03    1.56067e+05    6.12936e+05   -3.51310e+04   -4.51879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48883e+04   -3.69982e+06    7.24049e+05   -2.97577e+06   -1.14487e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10410e+02   -2.05478e+02   -1.12767e+01    4.62721e-06


DD  step 10774999  vol min/aver 0.655  load imb.: force  6.4%  pme mesh/force 0.708
           Step           Time
       10775000    21550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50134e+03    2.66874e+04    1.79464e+04    1.63438e+03   -4.18594e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19024e+03    1.56288e+05    6.13791e+05   -3.52372e+04   -4.52306e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50801e+04   -3.70337e+06    7.24886e+05   -2.97848e+06   -1.14400e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10768e+02   -2.06721e+02    1.96370e+01    4.60261e-06


DD  step 10779999  vol min/aver 0.662  load imb.: force  4.7%  pme mesh/force 0.634
           Step           Time
       10780000    21560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44002e+03    2.63008e+04    1.82350e+04    1.71978e+03   -4.20342e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18347e+03    1.56345e+05    6.14850e+05   -3.51384e+04   -4.52267e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47650e+04   -3.70217e+06    7.21172e+05   -2.98100e+06   -1.14317e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09176e+02   -2.05564e+02   -1.08513e+01    4.63082e-06


DD  step 10784999  vol min/aver 0.653  load imb.: force  4.5%  pme mesh/force 0.638
           Step           Time
       10785000    21570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45709e+03    2.62935e+04    1.82122e+04    1.67306e+03   -4.08317e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18612e+03    1.56241e+05    6.14179e+05   -3.51611e+04   -4.52136e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51858e+04   -3.70118e+06    7.22462e+05   -2.97872e+06   -1.14232e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09729e+02   -2.05830e+02    8.31487e+00    4.65178e-06


DD  step 10789999  vol min/aver 0.643  load imb.: force  5.2%  pme mesh/force 0.640
           Step           Time
       10790000    21580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55625e+03    2.60802e+04    1.82906e+04    1.60321e+03   -4.24404e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92500e+03    1.55491e+05    6.08169e+05   -3.51681e+04   -4.51668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47554e+04   -3.70422e+06    7.23262e+05   -2.98096e+06   -1.14154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10072e+02   -2.05912e+02   -1.68475e+02    4.61390e-06


DD  step 10794999  vol min/aver 0.658  load imb.: force  4.7%  pme mesh/force 0.626
           Step           Time
       10795000    21590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49445e+03    2.68105e+04    1.79887e+04    1.66445e+03   -4.18984e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06160e+03    1.56119e+05    6.12334e+05   -3.52028e+04   -4.51889e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47856e+04   -3.70102e+06    7.21871e+05   -2.97915e+06   -1.14055e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09476e+02   -2.06318e+02   -1.39153e+01    4.54223e-06


DD  step 10799999  vol min/aver 0.677  load imb.: force  4.3%  pme mesh/force 0.621
           Step           Time
       10800000    21600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35513e+03    2.67944e+04    1.81593e+04    1.59445e+03   -4.22874e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22220e+03    1.56407e+05    6.13024e+05   -3.52123e+04   -4.51994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46599e+04   -3.70117e+06    7.22270e+05   -2.97890e+06   -1.13977e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09647e+02   -2.06430e+02    3.60520e+01    4.62320e-06


DD  step 10804999  vol min/aver 0.671  load imb.: force  6.2%  pme mesh/force 0.659
           Step           Time
       10805000    21610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73621e+03    2.65429e+04    1.81832e+04    1.69814e+03   -4.23160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09919e+03    1.55995e+05    6.09524e+05   -3.51334e+04   -4.51257e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50210e+04   -3.69714e+06    7.22098e+05   -2.97504e+06   -1.13892e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09573e+02   -2.05506e+02   -8.64797e+01    4.64783e-06


DD  step 10809999  vol min/aver 0.676  load imb.: force  3.6%  pme mesh/force 0.610
           Step           Time
       10810000    21620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69813e+03    2.62778e+04    1.82173e+04    1.64234e+03   -4.21980e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08315e+03    1.56599e+05    6.11384e+05   -3.51782e+04   -4.51533e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50613e+04   -3.69776e+06    7.22831e+05   -2.97493e+06   -1.13811e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09887e+02   -2.06030e+02   -4.36733e+01    4.68014e-06


DD  step 10814999  vol min/aver 0.668  load imb.: force  3.5%  pme mesh/force 0.610
           Step           Time
       10815000    21630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20892e+03    2.62918e+04    1.79599e+04    1.61458e+03   -4.03567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23382e+03    1.56481e+05    6.14608e+05   -3.52374e+04   -4.52291e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46162e+04   -3.70317e+06    7.23847e+05   -2.97932e+06   -1.13723e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10323e+02   -2.06724e+02    4.32226e+01    4.61301e-06


DD  step 10819999  vol min/aver 0.691  load imb.: force  3.8%  pme mesh/force 0.620
           Step           Time
       10820000    21640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70352e+03    2.64032e+04    1.81522e+04    1.58633e+03   -3.99295e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08733e+03    1.55857e+05    6.13433e+05   -3.52186e+04   -4.52037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46962e+04   -3.70166e+06    7.20754e+05   -2.98091e+06   -1.13636e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08997e+02   -2.06503e+02    2.35520e+01    4.73841e-06


DD  step 10824999  vol min/aver 0.679  load imb.: force  4.7%  pme mesh/force 0.639
           Step           Time
       10825000    21650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60982e+03    2.63953e+04    1.82364e+04    1.75750e+03   -4.14491e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93164e+03    1.56767e+05    6.11517e+05   -3.51696e+04   -4.51850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49482e+04   -3.70065e+06    7.23245e+05   -2.97741e+06   -1.13548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10065e+02   -2.05930e+02   -5.87337e+01    4.76072e-06


DD  step 10829999  vol min/aver 0.667  load imb.: force  3.6%  pme mesh/force 0.616
           Step           Time
       10830000    21660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73923e+03    2.66412e+04    1.80829e+04    1.59767e+03   -4.18532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17888e+03    1.56484e+05    6.14142e+05   -3.51584e+04   -4.52148e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51051e+04   -3.70085e+06    7.21659e+05   -2.97919e+06   -1.13463e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09385e+02   -2.05799e+02    7.51984e-01    4.61739e-06


DD  step 10834999  vol min/aver 0.650  load imb.: force  4.4%  pme mesh/force 0.613
           Step           Time
       10835000    21670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68059e+03    2.64847e+04    1.81501e+04    1.68440e+03   -4.08518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09533e+03    1.55974e+05    6.14028e+05   -3.51964e+04   -4.51918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48503e+04   -3.69951e+06    7.24638e+05   -2.97487e+06   -1.13382e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10662e+02   -2.06244e+02    4.56236e+01    4.63796e-06


DD  step 10839999  vol min/aver 0.634  load imb.: force  4.4%  pme mesh/force 0.617
           Step           Time
       10840000    21680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62772e+03    2.69653e+04    1.81613e+04    1.64176e+03   -4.01423e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03432e+03    1.55866e+05    6.11405e+05   -3.51797e+04   -4.51299e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46978e+04   -3.69579e+06    7.25751e+05   -2.97004e+06   -1.13299e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11139e+02   -2.06048e+02   -2.85962e+00    4.71385e-06


DD  step 10844999  vol min/aver 0.657  load imb.: force  4.2%  pme mesh/force 0.613
           Step           Time
       10845000    21690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64180e+03    2.68264e+04    1.80969e+04    1.61734e+03   -4.19924e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07046e+03    1.56466e+05    6.08778e+05   -3.51526e+04   -4.51271e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47696e+04   -3.69780e+06    7.26688e+05   -2.97111e+06   -1.13212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11541e+02   -2.05731e+02   -6.45710e+01    4.63091e-06


DD  step 10849999  vol min/aver 0.662  load imb.: force  3.3%  pme mesh/force 0.612
           Step           Time
       10850000    21700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57802e+03    2.67578e+04    1.84178e+04    1.59413e+03   -4.15285e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19786e+03    1.56529e+05    6.06273e+05   -3.51962e+04   -4.50921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48855e+04   -3.69633e+06    7.23245e+05   -2.97309e+06   -1.13120e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10065e+02   -2.06241e+02   -6.10025e+01    4.60527e-06


DD  step 10854999  vol min/aver 0.661  load imb.: force  3.6%  pme mesh/force 0.601
           Step           Time
       10855000    21710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49366e+03    2.63965e+04    1.80299e+04    1.61866e+03   -4.01599e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23037e+03    1.56423e+05    6.14833e+05   -3.51276e+04   -4.51943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47267e+04   -3.69882e+06    7.25166e+05   -2.97366e+06   -1.13041e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10888e+02   -2.05438e+02    8.08385e+01    4.55857e-06


DD  step 10859999  vol min/aver 0.661  load imb.: force  6.0%  pme mesh/force 0.690
           Step           Time
       10860000    21720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.87279e+03    2.65985e+04    1.81658e+04    1.71906e+03   -4.32578e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11394e+03    1.56110e+05    6.13160e+05   -3.51927e+04   -4.51874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48704e+04   -3.69965e+06    7.22840e+05   -2.97681e+06   -1.12954e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09891e+02   -2.06199e+02    7.33722e+00    4.62357e-06


DD  step 10864999  vol min/aver 0.679  load imb.: force  3.2%  pme mesh/force 0.615
           Step           Time
       10865000    21730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40323e+03    2.64296e+04    1.81770e+04    1.56720e+03   -4.17181e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19198e+03    1.56074e+05    6.11679e+05   -3.52002e+04   -4.51748e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48682e+04   -3.70047e+06    7.22040e+05   -2.97843e+06   -1.12869e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09548e+02   -2.06288e+02   -2.61952e+00    4.62246e-06


DD  step 10869999  vol min/aver 0.683  load imb.: force  3.8%  pme mesh/force 0.613
           Step           Time
       10870000    21740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35761e+03    2.62039e+04    1.80914e+04    1.66655e+03   -4.16846e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25237e+03    1.56251e+05    6.15480e+05   -3.52334e+04   -4.52476e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46706e+04   -3.70419e+06    7.21196e+05   -2.98299e+06   -1.12786e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09187e+02   -2.06677e+02    5.45762e+01    4.51121e-06


DD  step 10874999  vol min/aver 0.653  load imb.: force  4.1%  pme mesh/force 0.618
           Step           Time
       10875000    21750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59380e+03    2.65858e+04    1.79919e+04    1.57197e+03   -4.20834e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18828e+03    1.56673e+05    6.12495e+05   -3.52302e+04   -4.51666e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49885e+04   -3.69801e+06    7.22951e+05   -2.97506e+06   -1.12702e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09939e+02   -2.06639e+02    3.75120e+01    4.61196e-06


DD  step 10879999  vol min/aver 0.688  load imb.: force  4.2%  pme mesh/force 0.639
           Step           Time
       10880000    21760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.81765e+03    2.65815e+04    1.83019e+04    1.60191e+03   -4.17321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13842e+03    1.56046e+05    6.10766e+05   -3.52118e+04   -4.51634e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46982e+04   -3.69977e+06    7.26505e+05   -2.97327e+06   -1.12617e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11463e+02   -2.06423e+02   -1.04914e+01    4.60463e-06


DD  step 10884999  vol min/aver 0.680  load imb.: force  3.0%  pme mesh/force 0.618
           Step           Time
       10885000    21770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.00591e+04    2.63021e+04    1.80415e+04    1.62059e+03   -4.15505e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97857e+03    1.56419e+05    6.14525e+05   -3.51513e+04   -4.51880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48435e+04   -3.69832e+06    7.20606e+05   -2.97771e+06   -1.12529e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08934e+02   -2.05716e+02   -1.90773e+01    4.53974e-06


DD  step 10889999  vol min/aver 0.655  load imb.: force  3.9%  pme mesh/force 0.625
           Step           Time
       10890000    21780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46405e+03    2.63915e+04    1.81565e+04    1.66721e+03   -4.15182e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15297e+03    1.56140e+05    6.11845e+05   -3.51814e+04   -4.51967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47380e+04   -3.70245e+06    7.24700e+05   -2.97775e+06   -1.12452e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10689e+02   -2.06068e+02   -1.52115e+01    4.61418e-06


DD  step 10894999  vol min/aver 0.652  load imb.: force  3.8%  pme mesh/force 0.607
           Step           Time
       10895000    21790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67400e+03    2.67248e+04    1.79944e+04    1.64149e+03   -4.12633e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15468e+03    1.55863e+05    6.11876e+05   -3.51788e+04   -4.51580e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46122e+04   -3.69857e+06    7.22096e+05   -2.97647e+06   -1.12356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09572e+02   -2.06037e+02    3.18801e+01    4.48053e-06


DD  step 10899999  vol min/aver 0.649  load imb.: force  4.6%  pme mesh/force 0.624
           Step           Time
       10900000    21800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69148e+03    2.66119e+04    1.81063e+04    1.60476e+03   -4.12063e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15171e+03    1.56200e+05    6.11728e+05   -3.51262e+04   -4.51838e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50358e+04   -3.70050e+06    7.23675e+05   -2.97682e+06   -1.12276e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10249e+02   -2.05422e+02   -4.40051e+01    4.62437e-06


DD  step 10904999  vol min/aver 0.657  load imb.: force  4.1%  pme mesh/force 0.625
           Step           Time
       10905000    21810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.80631e+03    2.65421e+04    1.82738e+04    1.57565e+03   -4.12324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05867e+03    1.56084e+05    6.09744e+05   -3.51279e+04   -4.51558e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50753e+04   -3.69967e+06    7.21850e+05   -2.97782e+06   -1.12190e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09467e+02   -2.05442e+02   -1.00861e+02    4.49760e-06


DD  step 10909999  vol min/aver 0.678  load imb.: force  3.5%  pme mesh/force 0.606
           Step           Time
       10910000    21820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59613e+03    2.68573e+04    1.79248e+04    1.55705e+03   -4.17105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16054e+03    1.55685e+05    6.09862e+05   -3.52673e+04   -4.51587e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46853e+04   -3.70098e+06    7.19984e+05   -2.98100e+06   -1.12105e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08667e+02   -2.07074e+02   -1.51292e+01    4.59756e-06


DD  step 10914999  vol min/aver 0.678  load imb.: force  4.6%  pme mesh/force 0.603
           Step           Time
       10915000    21830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31931e+03    2.68294e+04    1.82658e+04    1.68578e+03   -4.29187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24297e+03    1.56211e+05    6.09848e+05   -3.51313e+04   -4.51343e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50969e+04   -3.69736e+06    7.22167e+05   -2.97519e+06   -1.12014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09603e+02   -2.05482e+02   -3.95976e+01    4.42581e-06


DD  step 10919999  vol min/aver 0.649  load imb.: force  3.9%  pme mesh/force 0.617
           Step           Time
       10920000    21840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57005e+03    2.66326e+04    1.84490e+04    1.65000e+03   -4.13783e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04661e+03    1.56210e+05    6.13233e+05   -3.51289e+04   -4.51988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51546e+04   -3.70020e+06    7.20488e+05   -2.97971e+06   -1.11931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08883e+02   -2.05454e+02   -2.47876e+00    4.61542e-06


DD  step 10924999  vol min/aver 0.692  load imb.: force  3.7%  pme mesh/force 0.608
           Step           Time
       10925000    21850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75328e+03    2.68181e+04    1.81644e+04    1.59690e+03   -4.23988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05473e+03    1.55984e+05    6.09382e+05   -3.51792e+04   -4.51484e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48230e+04   -3.69968e+06    7.21782e+05   -2.97790e+06   -1.11849e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09438e+02   -2.06042e+02   -7.96247e+01    4.66286e-06


DD  step 10929999  vol min/aver 0.657  load imb.: force  3.7%  pme mesh/force 0.606
           Step           Time
       10930000    21860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44340e+03    2.64897e+04    1.80033e+04    1.63093e+03   -4.17423e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09297e+03    1.55937e+05    6.15528e+05   -3.52380e+04   -4.52197e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49060e+04   -3.70135e+06    7.20738e+05   -2.98061e+06   -1.11769e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08990e+02   -2.06730e+02    7.76602e+01    4.57263e-06


DD  step 10934999  vol min/aver 0.671  load imb.: force  4.3%  pme mesh/force 0.617
           Step           Time
       10935000    21870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54256e+03    2.62641e+04    1.82239e+04    1.65598e+03   -4.21134e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.36170e+03    1.56565e+05    6.12473e+05   -3.51717e+04   -4.51909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49655e+04   -3.70042e+06    7.24791e+05   -2.97563e+06   -1.11688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10728e+02   -2.05954e+02    2.93647e+01    4.59715e-06


DD  step 10939999  vol min/aver 0.649  load imb.: force  3.9%  pme mesh/force 0.633
           Step           Time
       10940000    21880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58664e+03    2.69677e+04    1.80766e+04    1.55052e+03   -4.25573e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98650e+03    1.56469e+05    6.15412e+05   -3.52172e+04   -4.52513e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46710e+04   -3.70389e+06    7.23133e+05   -2.98075e+06   -1.11598e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10017e+02   -2.06486e+02    3.86904e+01    4.68799e-06


DD  step 10944999  vol min/aver 0.640  load imb.: force  5.4%  pme mesh/force 0.657
           Step           Time
       10945000    21890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34155e+03    2.62953e+04    1.82425e+04    1.64010e+03   -4.19450e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09170e+03    1.56781e+05    6.11147e+05   -3.51716e+04   -4.51634e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47863e+04   -3.69938e+06    7.21673e+05   -2.97771e+06   -1.11517e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09391e+02   -2.05953e+02   -4.77909e+01    4.56286e-06


DD  step 10949999  vol min/aver 0.663  load imb.: force  4.0%  pme mesh/force 0.624
           Step           Time
       10950000    21900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36536e+03    2.69002e+04    1.83049e+04    1.56452e+03   -4.28271e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10517e+03    1.56502e+05    6.13747e+05   -3.51518e+04   -4.52070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48668e+04   -3.70078e+06    7.23209e+05   -2.97757e+06   -1.11428e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10049e+02   -2.05722e+02    2.72616e+01    4.61219e-06


DD  step 10954999  vol min/aver 0.645  load imb.: force  4.0%  pme mesh/force 0.619
           Step           Time
       10955000    21910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56836e+03    2.65363e+04    1.80070e+04    1.73632e+03   -4.20755e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03023e+03    1.56508e+05    6.12699e+05   -3.51700e+04   -4.51824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49262e+04   -3.69961e+06    7.20568e+05   -2.97904e+06   -1.11341e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08917e+02   -2.05935e+02   -3.81219e+01    4.53567e-06


DD  step 10959999  vol min/aver 0.659  load imb.: force  4.2%  pme mesh/force 0.622
           Step           Time
       10960000    21920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66579e+03    2.64643e+04    1.80760e+04    1.62071e+03   -4.18918e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11747e+03    1.56365e+05    6.10656e+05   -3.51671e+04   -4.51575e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49273e+04   -3.69922e+06    7.23361e+05   -2.97586e+06   -1.11258e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10115e+02   -2.05901e+02   -3.70987e+01    4.61620e-06


DD  step 10964999  vol min/aver 0.643  load imb.: force  4.4%  pme mesh/force 0.614
           Step           Time
       10965000    21930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70705e+03    2.64443e+04    1.80985e+04    1.44121e+03   -4.17904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07164e+03    1.56096e+05    6.11852e+05   -3.51512e+04   -4.51753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51963e+04   -3.69995e+06    7.21343e+05   -2.97861e+06   -1.11174e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09250e+02   -2.05714e+02   -7.55883e+01    4.47553e-06


DD  step 10969999  vol min/aver 0.660  load imb.: force  4.3%  pme mesh/force 0.631
           Step           Time
       10970000    21940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66895e+03    2.65686e+04    1.81929e+04    1.62097e+03   -4.19774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14094e+03    1.56125e+05    6.14660e+05   -3.52331e+04   -4.51795e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50642e+04   -3.69734e+06    7.24444e+05   -2.97289e+06   -1.11088e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10579e+02   -2.06673e+02    5.23288e+01    4.50362e-06


DD  step 10974999  vol min/aver 0.652  load imb.: force  4.6%  pme mesh/force 0.640
           Step           Time
       10975000    21950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51546e+03    2.64223e+04    1.81271e+04    1.59245e+03   -4.12263e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12634e+03    1.56484e+05    6.11875e+05   -3.51192e+04   -4.51805e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49744e+04   -3.70018e+06    7.21490e+05   -2.97869e+06   -1.11002e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09312e+02   -2.05340e+02   -5.29930e+01    4.51191e-06


DD  step 10979999  vol min/aver 0.652  load imb.: force  4.0%  pme mesh/force 0.627
           Step           Time
       10980000    21960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33981e+03    2.66950e+04    1.80851e+04    1.57945e+03   -4.16478e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24504e+03    1.56162e+05    6.15226e+05   -3.51668e+04   -4.52180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50578e+04   -3.70074e+06    7.22261e+05   -2.97848e+06   -1.10917e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09643e+02   -2.05897e+02    5.99434e+01    4.51642e-06


DD  step 10984999  vol min/aver 0.662  load imb.: force  4.1%  pme mesh/force 0.624
           Step           Time
       10985000    21970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76127e+03    2.64098e+04    1.80808e+04    1.64386e+03   -4.18485e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16892e+03    1.55869e+05    6.12102e+05   -3.51360e+04   -4.51416e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51822e+04   -3.69626e+06    7.21556e+05   -2.97471e+06   -1.10831e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09341e+02   -2.05537e+02    2.98146e+01    4.63342e-06

Writing checkpoint, step 10989100 at Tue Jan 31 20:10:39 2023



DD  step 10989999  vol min/aver 0.663  load imb.: force  4.4%  pme mesh/force 0.616
           Step           Time
       10990000    21980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67542e+03    2.67705e+04    1.83481e+04    1.56478e+03   -4.37445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14272e+03    1.55983e+05    6.12251e+05   -3.51236e+04   -4.51671e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48549e+04   -3.69861e+06    7.23653e+05   -2.97496e+06   -1.10746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10240e+02   -2.05392e+02   -9.59743e+00    4.46149e-06


DD  step 10994999  vol min/aver 0.653  load imb.: force  5.7%  pme mesh/force 0.670
           Step           Time
       10995000    21990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59930e+03    2.68066e+04    1.82187e+04    1.64991e+03   -4.29895e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93693e+03    1.56230e+05    6.11664e+05   -3.51360e+04   -4.51894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48547e+04   -3.70141e+06    7.21740e+05   -2.97967e+06   -1.10657e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09420e+02   -2.05536e+02   -4.03295e+01    4.59846e-06


DD  step 10999999  vol min/aver 0.656  load imb.: force  4.1%  pme mesh/force 0.610
           Step           Time
       11000000    22000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62766e+03    2.59768e+04    1.81237e+04    1.60337e+03   -4.30089e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17111e+03    1.56849e+05    6.12821e+05   -3.52567e+04   -4.51976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48482e+04   -3.70130e+06    7.23356e+05   -2.97794e+06   -1.10578e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10113e+02   -2.06950e+02    5.50211e+01    4.52928e-06


DD  step 11004999  vol min/aver 0.665  load imb.: force  4.8%  pme mesh/force 0.609
           Step           Time
       11005000    22010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58213e+03    2.67469e+04    1.83567e+04    1.61860e+03   -4.07036e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07926e+03    1.55675e+05    6.10502e+05   -3.51762e+04   -4.51592e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48615e+04   -3.69975e+06    7.23384e+05   -2.97636e+06   -1.10488e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10125e+02   -2.06007e+02   -5.86385e+01    4.63620e-06


DD  step 11009999  vol min/aver 0.677  load imb.: force  3.6%  pme mesh/force 0.609
           Step           Time
       11010000    22020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76899e+03    2.64355e+04    1.82006e+04    1.63281e+03   -4.24423e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25929e+03    1.56478e+05    6.06903e+05   -3.51338e+04   -4.51059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48627e+04   -3.69742e+06    7.24285e+05   -2.97314e+06   -1.10404e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10511e+02   -2.05511e+02   -1.09270e+02    4.47412e-06


DD  step 11014999  vol min/aver 0.663  load imb.: force  4.5%  pme mesh/force 0.611
           Step           Time
       11015000    22030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54376e+03    2.69613e+04    1.81878e+04    1.65772e+03   -4.15200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11645e+03    1.56460e+05    6.12131e+05   -3.51569e+04   -4.51739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46723e+04   -3.69897e+06    7.24204e+05   -2.97477e+06   -1.10316e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10476e+02   -2.05781e+02   -1.44165e+01    4.62513e-06


DD  step 11019999  vol min/aver 0.663  load imb.: force  3.7%  pme mesh/force 0.635
           Step           Time
       11020000    22040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60004e+03    2.65531e+04    1.81158e+04    1.58223e+03   -4.30411e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19010e+03    1.56056e+05    6.12331e+05   -3.51788e+04   -4.51925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48928e+04   -3.70142e+06    7.22532e+05   -2.97888e+06   -1.10228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09759e+02   -2.06038e+02   -1.10943e+01    4.58013e-06


DD  step 11024999  vol min/aver 0.658  load imb.: force  3.9%  pme mesh/force 0.625
           Step           Time
       11025000    22050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76228e+03    2.59605e+04    1.81030e+04    1.58813e+03   -4.16516e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14781e+03    1.56535e+05    6.09326e+05   -3.51824e+04   -4.51541e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47333e+04   -3.70060e+06    7.22176e+05   -2.97843e+06   -1.10147e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09606e+02   -2.06079e+02   -5.04618e+01    4.71942e-06


DD  step 11029999  vol min/aver 0.682  load imb.: force  3.6%  pme mesh/force 0.624
           Step           Time
       11030000    22060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55527e+03    2.66123e+04    1.83002e+04    1.51600e+03   -4.17563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09167e+03    1.55680e+05    6.12870e+05   -3.51421e+04   -4.52156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51623e+04   -3.70309e+06    7.21353e+05   -2.98174e+06   -1.10059e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09254e+02   -2.05608e+02   -3.36007e+01    4.48000e-06


DD  step 11034999  vol min/aver 0.668  load imb.: force  4.2%  pme mesh/force 0.636
           Step           Time
       11035000    22070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72139e+03    2.64563e+04    1.82391e+04    1.50745e+03   -4.12982e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16102e+03    1.56368e+05    6.08898e+05   -3.51804e+04   -4.51356e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46884e+04   -3.69883e+06    7.23048e+05   -2.97579e+06   -1.09975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09980e+02   -2.06056e+02   -6.35214e+01    4.58879e-06


DD  step 11039999  vol min/aver 0.660  load imb.: force  3.5%  pme mesh/force 0.619
           Step           Time
       11040000    22080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78514e+03    2.66895e+04    1.82712e+04    1.67713e+03   -4.23747e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08276e+03    1.55824e+05    6.14697e+05   -3.51901e+04   -4.51883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49943e+04   -3.69823e+06    7.21615e+05   -2.97662e+06   -1.09888e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09366e+02   -2.06169e+02    3.10687e+01    4.54227e-06


DD  step 11044999  vol min/aver 0.698  load imb.: force  4.1%  pme mesh/force 0.621
           Step           Time
       11045000    22090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33761e+03    2.63697e+04    1.83049e+04    1.60921e+03   -4.26398e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19823e+03    1.56082e+05    6.13430e+05   -3.51881e+04   -4.51858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50274e+04   -3.69968e+06    7.19846e+05   -2.97983e+06   -1.09805e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08608e+02   -2.06146e+02    3.36595e+01    4.54695e-06


DD  step 11049999  vol min/aver 0.670  load imb.: force  4.3%  pme mesh/force 0.622
           Step           Time
       11050000    22100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46484e+03    2.65581e+04    1.79560e+04    1.55917e+03   -4.21135e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22363e+03    1.55832e+05    6.11756e+05   -3.51938e+04   -4.51953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51915e+04   -3.70239e+06    7.20204e+05   -2.98219e+06   -1.09715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08761e+02   -2.06213e+02   -1.33418e+01    4.54399e-06


DD  step 11054999  vol min/aver 0.671  load imb.: force  4.7%  pme mesh/force 0.636
           Step           Time
       11055000    22110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63359e+03    2.65472e+04    1.84044e+04    1.47470e+03   -4.26288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02058e+03    1.55935e+05    6.14674e+05   -3.52319e+04   -4.51850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49183e+04   -3.69838e+06    7.22583e+05   -2.97580e+06   -1.09630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09781e+02   -2.06659e+02    6.32057e+01    4.58724e-06


DD  step 11059999  vol min/aver 0.700  load imb.: force  4.1%  pme mesh/force 0.638
           Step           Time
       11060000    22120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56192e+03    2.74156e+04    1.79616e+04    1.60823e+03   -4.19787e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02511e+03    1.56032e+05    6.12189e+05   -3.52451e+04   -4.51399e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51435e+04   -3.69550e+06    7.25368e+05   -2.97013e+06   -1.09544e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10975e+02   -2.06814e+02    4.37914e+01    4.72192e-06


DD  step 11064999  vol min/aver 0.685  load imb.: force  4.1%  pme mesh/force 0.617
           Step           Time
       11065000    22130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46192e+03    2.64810e+04    1.81966e+04    1.65513e+03   -4.37527e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08645e+03    1.56016e+05    6.13304e+05   -3.51637e+04   -4.51936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48662e+04   -3.70083e+06    7.21800e+05   -2.97903e+06   -1.09463e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09445e+02   -2.05861e+02    2.80421e+01    4.61325e-06


DD  step 11069999  vol min/aver 0.658  load imb.: force  4.8%  pme mesh/force 0.631
           Step           Time
       11070000    22140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65982e+03    2.67314e+04    1.80761e+04    1.55081e+03   -4.31405e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13330e+03    1.56302e+05    6.13134e+05   -3.52080e+04   -4.52249e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46557e+04   -3.70377e+06    7.20915e+05   -2.98286e+06   -1.09371e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09066e+02   -2.06380e+02    3.06464e+01    4.69371e-06


DD  step 11074999  vol min/aver 0.675  load imb.: force  3.3%  pme mesh/force 0.619
           Step           Time
       11075000    22150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51204e+03    2.67362e+04    1.80062e+04    1.63878e+03   -4.15228e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16887e+03    1.55572e+05    6.11185e+05   -3.51797e+04   -4.51684e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49165e+04   -3.70044e+06    7.24458e+05   -2.97598e+06   -1.09293e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10585e+02   -2.06048e+02   -3.43213e+01    4.49375e-06


DD  step 11079999  vol min/aver 0.668  load imb.: force  4.8%  pme mesh/force 0.643
           Step           Time
       11080000    22160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45519e+03    2.60280e+04    1.84131e+04    1.74551e+03   -4.30684e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13366e+03    1.56273e+05    6.10767e+05   -3.50992e+04   -4.51432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48926e+04   -3.69801e+06    7.22593e+05   -2.97542e+06   -1.09212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09785e+02   -2.05107e+02   -5.48925e+01    4.56570e-06


DD  step 11084999  vol min/aver 0.687  load imb.: force  4.2%  pme mesh/force 0.605
           Step           Time
       11085000    22170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77363e+03    2.68413e+04    1.80725e+04    1.63658e+03   -4.19568e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04479e+03    1.55639e+05    6.13366e+05   -3.51681e+04   -4.51862e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50181e+04   -3.69959e+06    7.24164e+05   -2.97542e+06   -1.09117e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10459e+02   -2.05912e+02    1.31203e+01    4.74983e-06


DD  step 11089999  vol min/aver 0.676  load imb.: force  3.4%  pme mesh/force 0.609
           Step           Time
       11090000    22180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62384e+03    2.61356e+04    1.79331e+04    1.63352e+03   -4.25634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07550e+03    1.56112e+05    6.12312e+05   -3.51470e+04   -4.52201e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50149e+04   -3.70457e+06    7.22976e+05   -2.98160e+06   -1.09032e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09949e+02   -2.05666e+02   -3.14053e+01    4.68675e-06


DD  step 11094999  vol min/aver 0.644  load imb.: force  3.8%  pme mesh/force 0.626
           Step           Time
       11095000    22190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69095e+03    2.70287e+04    1.81018e+04    1.72704e+03   -4.11372e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26110e+03    1.55522e+05    6.13568e+05   -3.51808e+04   -4.51625e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50425e+04   -3.69660e+06    7.25015e+05   -2.97159e+06   -1.08940e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10824e+02   -2.06060e+02    9.46161e+01    4.73848e-06


DD  step 11099999  vol min/aver 0.662  load imb.: force  4.4%  pme mesh/force 0.642
           Step           Time
       11100000    22200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73914e+03    2.69305e+04    1.82458e+04    1.62846e+03   -4.12343e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16779e+03    1.55665e+05    6.07881e+05   -3.52120e+04   -4.51019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50575e+04   -3.69621e+06    7.25691e+05   -2.97052e+06   -1.08860e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11113e+02   -2.06426e+02   -5.90158e+01    4.69113e-06


DD  step 11104999  vol min/aver 0.681  load imb.: force  3.3%  pme mesh/force 0.624
           Step           Time
       11105000    22210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65538e+03    2.65546e+04    1.81825e+04    1.57214e+03   -4.26696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15703e+03    1.55527e+05    6.10624e+05   -3.51582e+04   -4.51580e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50936e+04   -3.69986e+06    7.23604e+05   -2.97626e+06   -1.08769e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10219e+02   -2.05796e+02   -4.41696e+01    4.69056e-06


DD  step 11109999  vol min/aver 0.679  load imb.: force  4.1%  pme mesh/force 0.623
           Step           Time
       11110000    22220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54780e+03    2.65415e+04    1.81174e+04    1.71180e+03   -4.27697e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07717e+03    1.56403e+05    6.14481e+05   -3.51521e+04   -4.52248e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46348e+04   -3.70239e+06    7.25336e+05   -2.97706e+06   -1.08689e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10961e+02   -2.05725e+02    3.29555e+01    4.55327e-06


DD  step 11114999  vol min/aver 0.679  load imb.: force  3.8%  pme mesh/force 0.616
           Step           Time
       11115000    22230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63856e+03    2.69635e+04    1.82641e+04    1.56518e+03   -4.25943e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09926e+03    1.55820e+05    6.11986e+05   -3.51523e+04   -4.51564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48989e+04   -3.69781e+06    7.23331e+05   -2.97448e+06   -1.08595e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10102e+02   -2.05728e+02    4.84390e-01    4.63434e-06


DD  step 11119999  vol min/aver 0.652  load imb.: force  4.2%  pme mesh/force 0.602
           Step           Time
       11120000    22240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23703e+03    2.66103e+04    1.83232e+04    1.71065e+03   -4.22986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26228e+03    1.55942e+05    6.14252e+05   -3.52150e+04   -4.52239e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46229e+04   -3.70288e+06    7.19803e+05   -2.98307e+06   -1.08509e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08589e+02   -2.06462e+02    8.18852e+01    4.73118e-06


DD  step 11124999  vol min/aver 0.700  load imb.: force  4.5%  pme mesh/force 0.615
           Step           Time
       11125000    22250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48154e+03    2.65301e+04    1.81137e+04    1.53812e+03   -4.12152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06066e+03    1.56258e+05    6.13158e+05   -3.51707e+04   -4.51975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46361e+04   -3.70126e+06    7.23131e+05   -2.97813e+06   -1.08428e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10016e+02   -2.05943e+02    1.99775e+01    4.76499e-06


DD  step 11129999  vol min/aver 0.651  load imb.: force  4.3%  pme mesh/force 0.631
           Step           Time
       11130000    22260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48113e+03    2.66740e+04    1.79576e+04    1.56497e+03   -4.07819e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06134e+03    1.55945e+05    6.12098e+05   -3.51454e+04   -4.51756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47699e+04   -3.70024e+06    7.24562e+05   -2.97567e+06   -1.08342e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10629e+02   -2.05647e+02   -2.66118e+01    4.80292e-06


DD  step 11134999  vol min/aver 0.647  load imb.: force  4.3%  pme mesh/force 0.618
           Step           Time
       11135000    22270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62815e+03    2.69138e+04    1.83286e+04    1.59357e+03   -4.25503e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21843e+03    1.56511e+05    6.11603e+05   -3.51962e+04   -4.51621e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48659e+04   -3.69800e+06    7.21990e+05   -2.97601e+06   -1.08256e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09527e+02   -2.06241e+02    3.79657e+01    4.71566e-06


DD  step 11139999  vol min/aver 0.686  load imb.: force  5.0%  pme mesh/force 0.646
           Step           Time
       11140000    22280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61780e+03    2.60929e+04    1.80694e+04    1.51654e+03   -4.12254e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17206e+03    1.55962e+05    6.14824e+05   -3.52861e+04   -4.52320e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48476e+04   -3.70351e+06    7.21030e+05   -2.98248e+06   -1.08170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09115e+02   -2.07294e+02    8.02653e+01    4.72180e-06


DD  step 11144999  vol min/aver 0.704  load imb.: force  3.5%  pme mesh/force 0.619
           Step           Time
       11145000    22290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27090e+03    2.61943e+04    1.84155e+04    1.66970e+03   -4.17879e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.43866e+03    1.56720e+05    6.16833e+05   -3.51684e+04   -4.52182e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47593e+04   -3.69887e+06    7.22178e+05   -2.97669e+06   -1.08086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09607e+02   -2.05915e+02    1.07765e+02    4.67210e-06


DD  step 11149999  vol min/aver 0.682  load imb.: force  5.8%  pme mesh/force 0.665
           Step           Time
       11150000    22300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63894e+03    2.67327e+04    1.80848e+04    1.69683e+03   -4.20232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13753e+03    1.55860e+05    6.14578e+05   -3.51211e+04   -4.51945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50652e+04   -3.69898e+06    7.23383e+05   -2.97559e+06   -1.07999e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10124e+02   -2.05362e+02    1.92271e+01    4.61487e-06


DD  step 11154999  vol min/aver 0.707  load imb.: force  5.1%  pme mesh/force 0.643
           Step           Time
       11155000    22310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54784e+03    2.66787e+04    1.80132e+04    1.61512e+03   -4.14055e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26732e+03    1.56158e+05    6.12907e+05   -3.51154e+04   -4.51592e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49054e+04   -3.69708e+06    7.21898e+05   -2.97519e+06   -1.07911e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09487e+02   -2.05296e+02    5.89333e+00    4.74791e-06


DD  step 11159999  vol min/aver 0.697  load imb.: force  2.9%  pme mesh/force 0.622
           Step           Time
       11160000    22320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64606e+03    2.59502e+04    1.84347e+04    1.60491e+03   -4.19085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30311e+03    1.56678e+05    6.10159e+05   -3.51509e+04   -4.51763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49109e+04   -3.70128e+06    7.21732e+05   -2.97955e+06   -1.07826e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09416e+02   -2.05711e+02   -6.71777e+01    4.61693e-06


DD  step 11164999  vol min/aver 0.679  load imb.: force  3.8%  pme mesh/force 0.612
           Step           Time
       11165000    22330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40899e+03    2.63230e+04    1.81523e+04    1.60079e+03   -4.15710e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15306e+03    1.56818e+05    6.11319e+05   -3.51596e+04   -4.51527e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48191e+04   -3.69800e+06    7.21620e+05   -2.97638e+06   -1.07743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09368e+02   -2.05813e+02   -1.85863e+01    4.87127e-06


DD  step 11169999  vol min/aver 0.684  load imb.: force  3.4%  pme mesh/force 0.612
           Step           Time
       11170000    22340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48799e+03    2.64443e+04    1.80544e+04    1.63636e+03   -4.13255e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.32583e+03    1.56430e+05    6.11878e+05   -3.52165e+04   -4.52022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46943e+04   -3.70261e+06    7.23546e+05   -2.97907e+06   -1.07655e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10194e+02   -2.06479e+02   -8.94846e+00    4.70953e-06


DD  step 11174999  vol min/aver 0.682  load imb.: force  3.8%  pme mesh/force 0.610
           Step           Time
       11175000    22350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61084e+03    2.66424e+04    1.82488e+04    1.56341e+03   -4.15884e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.32907e+03    1.56414e+05    6.08836e+05   -3.51702e+04   -4.51356e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46658e+04   -3.69858e+06    7.22886e+05   -2.97569e+06   -1.07565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09911e+02   -2.05936e+02   -5.95165e+01    4.81625e-06


DD  step 11179999  vol min/aver 0.659  load imb.: force  4.0%  pme mesh/force 0.619
           Step           Time
       11180000    22360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67936e+03    2.68110e+04    1.82856e+04    1.56810e+03   -4.13348e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95402e+03    1.56437e+05    6.14892e+05   -3.51231e+04   -4.52223e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50087e+04   -3.70085e+06    7.24202e+05   -2.97664e+06   -1.07482e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10475e+02   -2.05386e+02    5.66508e+00    4.77965e-06


DD  step 11184999  vol min/aver 0.639  load imb.: force  4.7%  pme mesh/force 0.651
           Step           Time
       11185000    22370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48304e+03    2.65754e+04    1.80374e+04    1.65276e+03   -4.18001e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25389e+03    1.55881e+05    6.09532e+05   -3.51168e+04   -4.51408e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49921e+04   -3.69897e+06    7.21622e+05   -2.97735e+06   -1.07401e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09369e+02   -2.05313e+02   -4.56156e+01    4.68303e-06


DD  step 11189999  vol min/aver 0.691  load imb.: force  4.9%  pme mesh/force 0.615
           Step           Time
       11190000    22380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44839e+03    2.63969e+04    1.83596e+04    1.61262e+03   -4.21037e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29061e+03    1.56859e+05    6.09111e+05   -3.51529e+04   -4.51114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47075e+04   -3.69572e+06    7.23659e+05   -2.97206e+06   -1.07322e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10243e+02   -2.05734e+02   -4.45524e+01    4.75086e-06


DD  step 11194999  vol min/aver 0.646  load imb.: force  4.6%  pme mesh/force 0.608
           Step           Time
       11195000    22390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45240e+03    2.67472e+04    1.82011e+04    1.50924e+03   -4.29983e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.35170e+03    1.56275e+05    6.13234e+05   -3.51682e+04   -4.52243e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49972e+04   -3.70313e+06    7.23582e+05   -2.97955e+06   -1.07227e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10209e+02   -2.05914e+02    4.46253e+01    4.78375e-06


DD  step 11199999  vol min/aver 0.646  load imb.: force  3.6%  pme mesh/force 0.626
           Step           Time
       11200000    22400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.88580e+03    2.66582e+04    1.80213e+04    1.63978e+03   -4.25517e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01056e+03    1.56239e+05    6.10605e+05   -3.52072e+04   -4.51807e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48549e+04   -3.70162e+06    7.23797e+05   -2.97782e+06   -1.07143e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10302e+02   -2.06369e+02   -7.00003e+01    4.70265e-06


DD  step 11204999  vol min/aver 0.674  load imb.: force  4.3%  pme mesh/force 0.620
           Step           Time
       11205000    22410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65783e+03    2.60227e+04    1.82826e+04    1.57627e+03   -4.17086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.32376e+03    1.56074e+05    6.12905e+05   -3.51784e+04   -4.51859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48784e+04   -3.70022e+06    7.21880e+05   -2.97834e+06   -1.07059e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09480e+02   -2.06033e+02    4.72679e+01    4.86541e-06


DD  step 11209999  vol min/aver 0.664  load imb.: force  3.5%  pme mesh/force 0.613
           Step           Time
       11210000    22420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75873e+03    2.63406e+04    1.82453e+04    1.68921e+03   -4.09793e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25405e+03    1.56173e+05    6.14058e+05   -3.51472e+04   -4.51563e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48960e+04   -3.69546e+06    7.21387e+05   -2.97407e+06   -1.06971e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09268e+02   -2.05668e+02    7.35122e+01    4.73229e-06


DD  step 11214999  vol min/aver 0.676  load imb.: force  3.6%  pme mesh/force 0.615
           Step           Time
       11215000    22430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31420e+03    2.66183e+04    1.82708e+04    1.60621e+03   -4.15747e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28467e+03    1.56510e+05    6.13937e+05   -3.51731e+04   -4.52162e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51684e+04   -3.70125e+06    7.23458e+05   -2.97779e+06   -1.06887e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10156e+02   -2.05971e+02    3.38398e+01    4.81480e-06


DD  step 11219999  vol min/aver 0.694  load imb.: force  3.8%  pme mesh/force 0.615
           Step           Time
       11220000    22440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59160e+03    2.62084e+04    1.80077e+04    1.65000e+03   -4.10142e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11460e+03    1.56364e+05    6.11597e+05   -3.51406e+04   -4.51749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48758e+04   -3.70032e+06    7.24013e+05   -2.97631e+06   -1.06808e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10394e+02   -2.05591e+02   -1.71468e+01    4.82120e-06


DD  step 11224999  vol min/aver 0.689  load imb.: force  4.1%  pme mesh/force 0.617
           Step           Time
       11225000    22450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64559e+03    2.70429e+04    1.82153e+04    1.67858e+03   -4.21513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16111e+03    1.55838e+05    6.14768e+05   -3.51984e+04   -4.51762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51065e+04   -3.69658e+06    7.26292e+05   -2.97029e+06   -1.06718e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11371e+02   -2.06267e+02    9.74713e+01    4.82639e-06

Writing checkpoint, step 11228650 at Tue Jan 31 20:25:39 2023



DD  step 11229999  vol min/aver 0.702  load imb.: force  3.6%  pme mesh/force 0.622
           Step           Time
       11230000    22460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.87207e+03    2.63155e+04    1.82578e+04    1.62439e+03   -4.14679e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12952e+03    1.55870e+05    6.11059e+05   -3.51959e+04   -4.51824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45681e+04   -3.70188e+06    7.22539e+05   -2.97934e+06   -1.06636e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09762e+02   -2.06237e+02   -4.35288e+01    4.81388e-06


DD  step 11234999  vol min/aver 0.657  load imb.: force  3.9%  pme mesh/force 0.631
           Step           Time
       11235000    22470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64017e+03    2.64829e+04    1.82967e+04    1.54045e+03   -4.27823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10088e+03    1.55916e+05    6.13482e+05   -3.51795e+04   -4.52017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48575e+04   -3.70131e+06    7.23572e+05   -2.97774e+06   -1.06552e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10205e+02   -2.06046e+02    1.83185e+01    4.92040e-06


DD  step 11239999  vol min/aver 0.698  load imb.: force  3.5%  pme mesh/force 0.623
           Step           Time
       11240000    22480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.85401e+03    2.67718e+04    1.82978e+04    1.59743e+03   -4.21893e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03087e+03    1.56247e+05    6.07564e+05   -3.50868e+04   -4.50807e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48911e+04   -3.69412e+06    7.22832e+05   -2.97129e+06   -1.06470e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09888e+02   -2.04962e+02   -1.20130e+02    4.96119e-06


DD  step 11244999  vol min/aver 0.661  load imb.: force  4.4%  pme mesh/force 0.605
           Step           Time
       11245000    22490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22770e+03    2.68505e+04    1.80372e+04    1.62144e+03   -4.23225e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12708e+03    1.55556e+05    6.10255e+05   -3.51861e+04   -4.51579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49868e+04   -3.70055e+06    7.22476e+05   -2.97807e+06   -1.06385e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09735e+02   -2.06122e+02   -2.17927e+01    4.86683e-06


DD  step 11249999  vol min/aver 0.672  load imb.: force  5.0%  pme mesh/force 0.649
           Step           Time
       11250000    22500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52327e+03    2.65943e+04    1.78276e+04    1.61894e+03   -4.12626e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19939e+03    1.56043e+05    6.11335e+05   -3.51902e+04   -4.51773e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49619e+04   -3.70094e+06    7.22726e+05   -2.97822e+06   -1.06298e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09842e+02   -2.06171e+02   -2.72003e+01    4.91356e-06


DD  step 11254999  vol min/aver 0.697  load imb.: force  3.7%  pme mesh/force 0.606
           Step           Time
       11255000    22510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62251e+03    2.66653e+04    1.81507e+04    1.55724e+03   -4.15295e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02340e+03    1.55665e+05    6.12800e+05   -3.51956e+04   -4.51864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52429e+04   -3.70026e+06    7.22486e+05   -2.97777e+06   -1.06213e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09739e+02   -2.06233e+02   -8.99031e+00    4.80262e-06


DD  step 11259999  vol min/aver 0.682  load imb.: force  3.9%  pme mesh/force 0.615
           Step           Time
       11260000    22520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49696e+03    2.67587e+04    1.80503e+04    1.66177e+03   -4.25804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10528e+03    1.56265e+05    6.11440e+05   -3.51171e+04   -4.51618e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47656e+04   -3.69901e+06    7.24060e+05   -2.97495e+06   -1.06130e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10415e+02   -2.05316e+02   -3.53627e+01    4.81501e-06


DD  step 11264999  vol min/aver 0.665  load imb.: force  4.1%  pme mesh/force 0.619
           Step           Time
       11265000    22530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42970e+03    2.65822e+04    1.83461e+04    1.63234e+03   -4.30122e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15228e+03    1.55909e+05    6.12621e+05   -3.52138e+04   -4.52039e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47784e+04   -3.70245e+06    7.22881e+05   -2.97957e+06   -1.06040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09909e+02   -2.06447e+02    3.05479e+01    4.77921e-06


DD  step 11269999  vol min/aver 0.697  load imb.: force  3.6%  pme mesh/force 0.618
           Step           Time
       11270000    22540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29754e+03    2.65487e+04    1.79998e+04    1.55178e+03   -4.32534e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21758e+03    1.56439e+05    6.12805e+05   -3.51982e+04   -4.51878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49393e+04   -3.70050e+06    7.22168e+05   -2.97833e+06   -1.05955e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09603e+02   -2.06264e+02   -6.49506e-01    4.88558e-06


DD  step 11274999  vol min/aver 0.711  load imb.: force  5.4%  pme mesh/force 0.634
           Step           Time
       11275000    22550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62050e+03    2.68252e+04    1.78761e+04    1.63378e+03   -4.12921e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02901e+03    1.55446e+05    6.10274e+05   -3.51263e+04   -4.51644e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48291e+04   -3.70116e+06    7.25063e+05   -2.97610e+06   -1.05871e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10844e+02   -2.05424e+02   -6.97522e+01    4.92026e-06


DD  step 11279999  vol min/aver 0.673  load imb.: force  3.4%  pme mesh/force 0.611
           Step           Time
       11280000    22560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.80744e+03    2.62554e+04    1.81006e+04    1.60437e+03   -4.23158e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19169e+03    1.55971e+05    6.17258e+05   -3.51595e+04   -4.52564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46810e+04   -3.70316e+06    7.23186e+05   -2.97997e+06   -1.05783e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10040e+02   -2.05811e+02    6.72980e+01    4.85303e-06


DD  step 11284999  vol min/aver 0.666  load imb.: force  3.8%  pme mesh/force 0.619
           Step           Time
       11285000    22570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65106e+03    2.69171e+04    1.81022e+04    1.61687e+03   -4.31729e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13600e+03    1.56381e+05    6.14231e+05   -3.51402e+04   -4.52146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50036e+04   -3.70088e+06    7.24077e+05   -2.97681e+06   -1.05696e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10422e+02   -2.05586e+02    3.26340e+01    4.69474e-06


DD  step 11289999  vol min/aver 0.681  load imb.: force  3.8%  pme mesh/force 0.616
           Step           Time
       11290000    22580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53644e+03    2.63002e+04    1.80963e+04    1.61691e+03   -4.00671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26086e+03    1.56346e+05    6.11174e+05   -3.51288e+04   -4.51875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51544e+04   -3.70140e+06    7.23346e+05   -2.97805e+06   -1.05614e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10108e+02   -2.05452e+02   -1.73623e+01    4.74360e-06


DD  step 11294999  vol min/aver 0.673  load imb.: force  3.4%  pme mesh/force 0.614
           Step           Time
       11295000    22590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67761e+03    2.65518e+04    1.83290e+04    1.59029e+03   -4.29273e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26025e+03    1.56041e+05    6.11591e+05   -3.51403e+04   -4.51427e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50309e+04   -3.69663e+06    7.21815e+05   -2.97481e+06   -1.05527e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09452e+02   -2.05587e+02   -1.26791e+01    4.79029e-06


DD  step 11299999  vol min/aver 0.689  load imb.: force  4.2%  pme mesh/force 0.601
           Step           Time
       11300000    22600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44937e+03    2.68593e+04    1.81194e+04    1.59951e+03   -4.26225e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20470e+03    1.55826e+05    6.12330e+05   -3.51833e+04   -4.51854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50173e+04   -3.70058e+06    7.22027e+05   -2.97856e+06   -1.05442e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09543e+02   -2.06089e+02    1.29373e+01    4.89450e-06


DD  step 11304999  vol min/aver 0.699  load imb.: force  8.5%  pme mesh/force 0.720
           Step           Time
       11305000    22610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.92632e+03    2.64986e+04    1.81620e+04    1.66161e+03   -4.19959e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07221e+03    1.55160e+05    6.10169e+05   -3.50808e+04   -4.51278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48337e+04   -3.69758e+06    7.23303e+05   -2.97427e+06   -1.05357e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10090e+02   -2.04892e+02   -1.11383e+02    4.78130e-06


DD  step 11309999  vol min/aver 0.663  load imb.: force  3.8%  pme mesh/force 0.621
           Step           Time
       11310000    22620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.90648e+03    2.65095e+04    1.81600e+04    1.68327e+03   -4.08307e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22408e+03    1.55171e+05    6.14338e+05   -3.51854e+04   -4.51704e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47121e+04   -3.69760e+06    7.23604e+05   -2.97400e+06   -1.05265e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10219e+02   -2.06114e+02    6.54899e+01    4.86934e-06


DD  step 11314999  vol min/aver 0.681  load imb.: force  4.2%  pme mesh/force 0.617
           Step           Time
       11315000    22630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54156e+03    2.64561e+04    1.81163e+04    1.52448e+03   -4.11434e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28598e+03    1.56231e+05    6.15556e+05   -3.52388e+04   -4.52175e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48597e+04   -3.70053e+06    7.23114e+05   -2.97742e+06   -1.05184e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10009e+02   -2.06740e+02    7.59456e+01    4.72828e-06


DD  step 11319999  vol min/aver 0.687  load imb.: force  4.6%  pme mesh/force 0.633
           Step           Time
       11320000    22640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44076e+03    2.67216e+04    1.80261e+04    1.53115e+03   -4.18843e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29768e+03    1.55515e+05    6.13731e+05   -3.51352e+04   -4.51894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49682e+04   -3.70004e+06    7.22691e+05   -2.97735e+06   -1.05103e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09827e+02   -2.05527e+02    3.20486e+01    4.77801e-06


DD  step 11324999  vol min/aver 0.697  load imb.: force  3.8%  pme mesh/force 0.610
           Step           Time
       11325000    22650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42846e+03    2.65757e+04    1.81487e+04    1.69993e+03   -4.27318e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14851e+03    1.55920e+05    6.13492e+05   -3.51841e+04   -4.51995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51330e+04   -3.70086e+06    7.22051e+05   -2.97881e+06   -1.05020e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09553e+02   -2.06099e+02    3.02109e+00    4.79412e-06


DD  step 11329999  vol min/aver 0.647  load imb.: force  4.3%  pme mesh/force 0.622
           Step           Time
       11330000    22660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71492e+03    2.67034e+04    1.81759e+04    1.56285e+03   -4.25902e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07596e+03    1.55561e+05    6.12639e+05   -3.51977e+04   -4.51907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50752e+04   -3.70102e+06    7.24594e+05   -2.97643e+06   -1.04932e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10643e+02   -2.06259e+02    5.29764e+00    4.74793e-06


DD  step 11334999  vol min/aver 0.654  load imb.: force  3.5%  pme mesh/force 0.613
           Step           Time
       11335000    22670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61689e+03    2.64734e+04    1.82411e+04    1.54981e+03   -4.20795e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29525e+03    1.55665e+05    6.09963e+05   -3.51210e+04   -4.51566e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49347e+04   -3.70025e+06    7.22292e+05   -2.97796e+06   -1.04844e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09656e+02   -2.05362e+02   -6.57543e+01    4.91165e-06


DD  step 11339999  vol min/aver 0.662  load imb.: force  4.6%  pme mesh/force 0.607
           Step           Time
       11340000    22680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35258e+03    2.67939e+04    1.80669e+04    1.57481e+03   -4.10340e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.40502e+03    1.55522e+05    6.11501e+05   -3.52077e+04   -4.51709e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49573e+04   -3.70023e+06    7.23265e+05   -2.97697e+06   -1.04758e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10073e+02   -2.06376e+02    1.32662e+01    4.92757e-06


DD  step 11344999  vol min/aver 0.666  load imb.: force  4.5%  pme mesh/force 0.624
           Step           Time
       11345000    22690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45958e+03    2.65950e+04    1.82336e+04    1.71016e+03   -4.30340e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18090e+03    1.55269e+05    6.09563e+05   -3.51504e+04   -4.51373e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50261e+04   -3.69915e+06    7.22029e+05   -2.97712e+06   -1.04673e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09544e+02   -2.05705e+02   -6.97769e+01    4.75456e-06


DD  step 11349999  vol min/aver 0.681  load imb.: force  4.4%  pme mesh/force 0.644
           Step           Time
       11350000    22700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46171e+03    2.64460e+04    1.82982e+04    1.56333e+03   -4.24562e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.32901e+03    1.56138e+05    6.10824e+05   -3.51450e+04   -4.51277e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49888e+04   -3.69611e+06    7.23636e+05   -2.97247e+06   -1.04595e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10232e+02   -2.05643e+02    2.35889e+01    4.92989e-06


DD  step 11354999  vol min/aver 0.667  load imb.: force  3.6%  pme mesh/force 0.611
           Step           Time
       11355000    22710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41460e+03    2.66327e+04    1.82774e+04    1.70553e+03   -4.10211e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16833e+03    1.55195e+05    6.13851e+05   -3.52194e+04   -4.52079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50623e+04   -3.70180e+06    7.25065e+05   -2.97673e+06   -1.04507e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10845e+02   -2.06513e+02    5.85592e+01    4.81512e-06


DD  step 11359999  vol min/aver 0.690  load imb.: force  4.2%  pme mesh/force 0.619
           Step           Time
       11360000    22720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65991e+03    2.70608e+04    1.82204e+04    1.66964e+03   -4.27387e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99092e+03    1.55391e+05    6.11246e+05   -3.52000e+04   -4.51424e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47483e+04   -3.69773e+06    7.22328e+05   -2.97540e+06   -1.04420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09672e+02   -2.06285e+02    1.44199e+01    4.78759e-06


DD  step 11364999  vol min/aver 0.684  load imb.: force  6.4%  pme mesh/force 0.766
           Step           Time
       11365000    22730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58769e+03    2.66256e+04    1.83718e+04    1.69736e+03   -4.20715e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16344e+03    1.55392e+05    6.08998e+05   -3.51542e+04   -4.51031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47993e+04   -3.69604e+06    7.21051e+05   -2.97499e+06   -1.04332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09124e+02   -2.05749e+02   -8.55664e+01    4.70539e-06


DD  step 11369999  vol min/aver 0.661  load imb.: force  4.5%  pme mesh/force 0.615
           Step           Time
       11370000    22740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72355e+03    2.67501e+04    1.81530e+04    1.56887e+03   -4.13991e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03057e+03    1.55585e+05    6.11092e+05   -3.51505e+04   -4.51552e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49782e+04   -3.69893e+06    7.23178e+05   -2.97575e+06   -1.04250e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10036e+02   -2.05707e+02   -7.68658e+01    4.79301e-06


DD  step 11374999  vol min/aver 0.656  load imb.: force  5.5%  pme mesh/force 0.632
           Step           Time
       11375000    22750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55319e+03    2.63189e+04    1.83413e+04    1.60951e+03   -4.20265e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20554e+03    1.55590e+05    6.12118e+05   -3.51558e+04   -4.51424e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50315e+04   -3.69683e+06    7.21762e+05   -2.97507e+06   -1.04165e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09429e+02   -2.05769e+02    3.97446e+01    4.73712e-06


DD  step 11379999  vol min/aver 0.672  load imb.: force  4.6%  pme mesh/force 0.616
           Step           Time
       11380000    22760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31753e+03    2.65203e+04    1.82248e+04    1.59458e+03   -4.20199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21777e+03    1.55338e+05    6.10226e+05   -3.52370e+04   -4.51708e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49578e+04   -3.70212e+06    7.19678e+05   -2.98244e+06   -1.04076e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08536e+02   -2.06719e+02   -1.76090e+01    4.87567e-06


DD  step 11384999  vol min/aver 0.669  load imb.: force  4.0%  pme mesh/force 0.613
           Step           Time
       11385000    22770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59014e+03    2.64902e+04    1.80676e+04    1.64014e+03   -4.12620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30140e+03    1.54879e+05    6.13556e+05   -3.52194e+04   -4.51818e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49780e+04   -3.70002e+06    7.22333e+05   -2.97769e+06   -1.03990e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09674e+02   -2.06512e+02    3.63794e+01    4.84217e-06


DD  step 11389999  vol min/aver 0.682  load imb.: force  3.9%  pme mesh/force 0.628
           Step           Time
       11390000    22780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71240e+03    2.64536e+04    1.81033e+04    1.62059e+03   -4.17258e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20609e+03    1.55371e+05    6.12418e+05   -3.51779e+04   -4.51343e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48322e+04   -3.69607e+06    7.21064e+05   -2.97500e+06   -1.03899e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09130e+02   -2.06027e+02    2.49169e+01    4.71533e-06


DD  step 11394999  vol min/aver 0.670  load imb.: force  4.4%  pme mesh/force 0.619
           Step           Time
       11395000    22790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70364e+03    2.64035e+04    1.82720e+04    1.53499e+03   -4.12336e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16895e+03    1.55462e+05    6.13973e+05   -3.51382e+04   -4.51873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50245e+04   -3.69945e+06    7.20822e+05   -2.97863e+06   -1.03819e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09026e+02   -2.05562e+02    3.28627e+01    4.79980e-06


DD  step 11399999  vol min/aver 0.680  load imb.: force  3.4%  pme mesh/force 0.621
           Step           Time
       11400000    22800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68942e+03    2.65617e+04    1.78450e+04    1.68294e+03   -4.17703e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13386e+03    1.56036e+05    6.12609e+05   -3.51735e+04   -4.51831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50721e+04   -3.70003e+06    7.22931e+05   -2.97710e+06   -1.03737e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09930e+02   -2.05975e+02   -1.70787e+01    4.80374e-06


DD  step 11404999  vol min/aver 0.678  load imb.: force  4.5%  pme mesh/force 0.675
           Step           Time
       11405000    22810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65249e+03    2.67087e+04    1.82659e+04    1.67486e+03   -4.19294e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29202e+03    1.55012e+05    6.14557e+05   -3.51649e+04   -4.51732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49458e+04   -3.69757e+06    7.25091e+05   -2.97248e+06   -1.03652e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10856e+02   -2.05874e+02    5.14123e+01    4.85312e-06


DD  step 11409999  vol min/aver 0.697  load imb.: force  3.8%  pme mesh/force 0.619
           Step           Time
       11410000    22820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69806e+03    2.63551e+04    1.81814e+04    1.63136e+03   -4.23120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19075e+03    1.55253e+05    6.13425e+05   -3.50979e+04   -4.51824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48530e+04   -3.69998e+06    7.21873e+05   -2.97811e+06   -1.03557e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09477e+02   -2.05092e+02   -1.45027e+01    4.71132e-06


DD  step 11414999  vol min/aver 0.700  load imb.: force  3.6%  pme mesh/force 0.620
           Step           Time
       11415000    22830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47907e+03    2.63898e+04    1.80615e+04    1.60974e+03   -4.17047e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15042e+03    1.55443e+05    6.13007e+05   -3.51729e+04   -4.51719e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49326e+04   -3.69946e+06    7.22256e+05   -2.97720e+06   -1.03481e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09641e+02   -2.05969e+02    5.33572e+01    4.67250e-06


DD  step 11419999  vol min/aver 0.671  load imb.: force  3.7%  pme mesh/force 0.602
           Step           Time
       11420000    22840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60493e+03    2.65657e+04    1.81454e+04    1.64008e+03   -4.18706e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16006e+03    1.55614e+05    6.12731e+05   -3.51521e+04   -4.51654e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50987e+04   -3.69832e+06    7.22507e+05   -2.97582e+06   -1.03401e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09748e+02   -2.05725e+02   -8.77980e+00    4.71646e-06


DD  step 11424999  vol min/aver 0.685  load imb.: force  5.9%  pme mesh/force 0.636
           Step           Time
       11425000    22850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72230e+03    2.68320e+04    1.79750e+04    1.67882e+03   -4.10328e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19790e+03    1.55499e+05    6.10928e+05   -3.51811e+04   -4.51400e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47511e+04   -3.69770e+06    7.24666e+05   -2.97304e+06   -1.03310e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10674e+02   -2.06064e+02   -3.86546e+01    4.76903e-06


DD  step 11429999  vol min/aver 0.646  load imb.: force  3.5%  pme mesh/force 0.616
           Step           Time
       11430000    22860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75771e+03    2.68652e+04    1.80571e+04    1.59703e+03   -4.24355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06079e+03    1.55485e+05    6.09117e+05   -3.51864e+04   -4.51120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47389e+04   -3.69695e+06    7.23346e+05   -2.97360e+06   -1.03224e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10108e+02   -2.06126e+02   -8.81269e+01    4.88195e-06


DD  step 11434999  vol min/aver 0.637  load imb.: force  4.0%  pme mesh/force 0.623
           Step           Time
       11435000    22870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67183e+03    2.67414e+04    1.80746e+04    1.53146e+03   -4.19868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24220e+03    1.55600e+05    6.08196e+05   -3.51581e+04   -4.51205e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51567e+04   -3.69819e+06    7.23966e+05   -2.97422e+06   -1.03140e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10374e+02   -2.05795e+02   -5.55678e+01    4.78767e-06


DD  step 11439999  vol min/aver 0.662  load imb.: force  3.8%  pme mesh/force 0.621
           Step           Time
       11440000    22880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52407e+03    2.64731e+04    1.82955e+04    1.63319e+03   -4.17459e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10225e+03    1.55731e+05    6.12412e+05   -3.51569e+04   -4.51680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50409e+04   -3.69892e+06    7.21874e+05   -2.97704e+06   -1.03051e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09477e+02   -2.05781e+02   -2.47665e+00    4.71185e-06


DD  step 11444999  vol min/aver 0.685  load imb.: force  4.5%  pme mesh/force 0.629
           Step           Time
       11445000    22890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54329e+03    2.65264e+04    1.82549e+04    1.58043e+03   -4.23723e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16598e+03    1.55298e+05    6.10964e+05   -3.51470e+04   -4.51468e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49431e+04   -3.69879e+06    7.24145e+05   -2.97465e+06   -1.02966e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10451e+02   -2.05666e+02   -4.70250e+01    4.83546e-06


DD  step 11449999  vol min/aver 0.654  load imb.: force  3.1%  pme mesh/force 0.601
           Step           Time
       11450000    22900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66652e+03    2.68940e+04    1.82028e+04    1.64080e+03   -4.21580e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08043e+03    1.55796e+05    6.08331e+05   -3.51823e+04   -4.51259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48842e+04   -3.69849e+06    7.25075e+05   -2.97342e+06   -1.02884e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10849e+02   -2.06078e+02   -6.58112e+01    4.78881e-06


DD  step 11454999  vol min/aver 0.649  load imb.: force  4.0%  pme mesh/force 0.614
           Step           Time
       11455000    22910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76297e+03    2.66380e+04    1.83667e+04    1.63215e+03   -4.14324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07694e+03    1.55922e+05    6.14212e+05   -3.51389e+04   -4.52027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52454e+04   -3.69969e+06    7.22880e+05   -2.97681e+06   -1.02795e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09909e+02   -2.05571e+02    2.29669e+01    4.63704e-06


DD  step 11459999  vol min/aver 0.670  load imb.: force  3.6%  pme mesh/force 0.610
           Step           Time
       11460000    22920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37478e+03    2.66555e+04    1.81583e+04    1.56945e+03   -4.26430e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99417e+03    1.55968e+05    6.09512e+05   -3.51322e+04   -4.51409e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48735e+04   -3.69938e+06    7.22960e+05   -2.97642e+06   -1.02713e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09943e+02   -2.05492e+02   -5.10804e+01    4.92131e-06


DD  step 11464999  vol min/aver 0.693  load imb.: force  4.5%  pme mesh/force 0.614
           Step           Time
       11465000    22930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52942e+03    2.64603e+04    1.80871e+04    1.63768e+03   -4.24297e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07390e+03    1.55918e+05    6.17156e+05   -3.51479e+04   -4.52464e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52251e+04   -3.70194e+06    7.24182e+05   -2.97776e+06   -1.02626e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10467e+02   -2.05676e+02    6.33416e+01    4.87156e-06

Writing checkpoint, step 11468300 at Tue Jan 31 20:40:39 2023



DD  step 11469999  vol min/aver 0.679  load imb.: force  6.1%  pme mesh/force 0.727
           Step           Time
       11470000    22940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50596e+03    2.62433e+04    1.81888e+04    1.61218e+03   -4.25978e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23777e+03    1.55998e+05    6.13990e+05   -3.51785e+04   -4.51962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50113e+04   -3.70027e+06    7.21953e+05   -2.97832e+06   -1.02541e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09511e+02   -2.06034e+02    5.25293e+01    4.81234e-06


DD  step 11474999  vol min/aver 0.650  load imb.: force  5.0%  pme mesh/force 0.639
           Step           Time
       11475000    22950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40027e+03    2.64954e+04    1.82506e+04    1.60995e+03   -4.11888e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23388e+03    1.56384e+05    6.14032e+05   -3.52189e+04   -4.52169e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47211e+04   -3.70190e+06    7.20321e+05   -2.98158e+06   -1.02453e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08812e+02   -2.06506e+02    5.33205e+01    4.66829e-06


DD  step 11479999  vol min/aver 0.699  load imb.: force  3.7%  pme mesh/force 0.600
           Step           Time
       11480000    22960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65525e+03    2.68325e+04    1.80779e+04    1.72673e+03   -4.13460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20467e+03    1.55542e+05    6.16114e+05   -3.51837e+04   -4.51852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50178e+04   -3.69667e+06    7.23142e+05   -2.97352e+06   -1.02366e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10021e+02   -2.06094e+02    1.16849e+02    4.82369e-06


DD  step 11484999  vol min/aver 0.675  load imb.: force  6.3%  pme mesh/force 0.653
           Step           Time
       11485000    22970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75436e+03    2.66401e+04    1.80705e+04    1.58707e+03   -4.00985e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05260e+03    1.56163e+05    6.11061e+05   -3.51845e+04   -4.51651e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45800e+04   -3.69980e+06    7.20828e+05   -2.97897e+06   -1.02281e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09029e+02   -2.06104e+02   -5.86136e+01    4.81717e-06


DD  step 11489999  vol min/aver 0.670  load imb.: force  4.3%  pme mesh/force 0.628
           Step           Time
       11490000    22980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.80489e+03    2.66807e+04    1.81188e+04    1.63365e+03   -4.11420e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99808e+03    1.55701e+05    6.14869e+05   -3.51916e+04   -4.52574e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48130e+04   -3.70542e+06    7.23579e+05   -2.98184e+06   -1.02197e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10208e+02   -2.06187e+02    3.55109e+00    4.69766e-06


DD  step 11494999  vol min/aver 0.689  load imb.: force  5.0%  pme mesh/force 0.638
           Step           Time
       11495000    22990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40506e+03    2.65996e+04    1.80252e+04    1.71863e+03   -4.05159e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19538e+03    1.55797e+05    6.09170e+05   -3.51174e+04   -4.51366e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50904e+04   -3.69883e+06    7.23897e+05   -2.97493e+06   -1.02111e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10344e+02   -2.05320e+02   -7.93651e+01    4.73268e-06


DD  step 11499999  vol min/aver 0.681  load imb.: force  3.8%  pme mesh/force 0.627
           Step           Time
       11500000    23000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32353e+03    2.66974e+04    1.79610e+04    1.58729e+03   -4.20126e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.39640e+03    1.55972e+05    6.13704e+05   -3.51869e+04   -4.52076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46652e+04   -3.70184e+06    7.23923e+05   -2.97792e+06   -1.02021e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10355e+02   -2.06132e+02    2.78289e+01    4.73687e-06


DD  step 11504999  vol min/aver 0.667  load imb.: force  4.2%  pme mesh/force 0.624
           Step           Time
       11505000    23010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66690e+03    2.70941e+04    1.80570e+04    1.57357e+03   -4.13914e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25007e+03    1.55925e+05    6.11094e+05   -3.51621e+04   -4.51477e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48226e+04   -3.69758e+06    7.23468e+05   -2.97412e+06   -1.01937e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10160e+02   -2.05842e+02   -2.05923e+00    4.78009e-06


DD  step 11509999  vol min/aver 0.666  load imb.: force  3.5%  pme mesh/force 0.617
           Step           Time
       11510000    23020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72023e+03    2.65653e+04    1.82760e+04    1.57017e+03   -4.13704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17305e+03    1.55880e+05    6.16070e+05   -3.51497e+04   -4.52338e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48427e+04   -3.70157e+06    7.23424e+05   -2.97814e+06   -1.01850e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10142e+02   -2.05697e+02    4.22771e+01    4.72572e-06


DD  step 11514999  vol min/aver 0.682  load imb.: force  3.7%  pme mesh/force 0.608
           Step           Time
       11515000    23030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56396e+03    2.66038e+04    1.81123e+04    1.55696e+03   -4.21794e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19053e+03    1.55855e+05    6.12933e+05   -3.51061e+04   -4.51757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50339e+04   -3.69905e+06    7.21300e+05   -2.97775e+06   -1.01764e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09231e+02   -2.05188e+02    8.01735e+00    4.78263e-06


DD  step 11519999  vol min/aver 0.669  load imb.: force  6.2%  pme mesh/force 0.657
           Step           Time
       11520000    23040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72395e+03    2.63382e+04    1.82479e+04    1.55099e+03   -4.11802e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11704e+03    1.56372e+05    6.12242e+05   -3.50888e+04   -4.51663e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48655e+04   -3.69838e+06    7.23330e+05   -2.97505e+06   -1.01674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10102e+02   -2.04986e+02   -1.84507e+01    4.65721e-06


DD  step 11524999  vol min/aver 0.669  load imb.: force  3.7%  pme mesh/force 0.615
           Step           Time
       11525000    23050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51401e+03    2.64803e+04    1.81811e+04    1.69903e+03   -4.19655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16374e+03    1.56047e+05    6.15585e+05   -3.51769e+04   -4.51974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48945e+04   -3.69855e+06    7.22991e+05   -2.97556e+06   -1.01595e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09956e+02   -2.06015e+02    7.11647e+01    4.82692e-06


DD  step 11529999  vol min/aver 0.660  load imb.: force  4.9%  pme mesh/force 0.631
           Step           Time
       11530000    23060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.80464e+03    2.71050e+04    1.82636e+04    1.63527e+03   -4.20766e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15880e+03    1.55377e+05    6.13216e+05   -3.52381e+04   -4.51458e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50377e+04   -3.69543e+06    7.26660e+05   -2.96877e+06   -1.01506e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11529e+02   -2.06731e+02    6.73952e+01    4.80553e-06


DD  step 11534999  vol min/aver 0.709  load imb.: force  3.7%  pme mesh/force 0.624
           Step           Time
       11535000    23070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58475e+03    2.64795e+04    1.79224e+04    1.61455e+03   -4.09761e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16190e+03    1.56499e+05    6.15850e+05   -3.51959e+04   -4.52271e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48350e+04   -3.70105e+06    7.22684e+05   -2.97837e+06   -1.01424e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09825e+02   -2.06237e+02    6.55504e+01    4.71150e-06


DD  step 11539999  vol min/aver 0.707  load imb.: force  4.1%  pme mesh/force 0.620
           Step           Time
       11540000    23080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64630e+03    2.66349e+04    1.80515e+04    1.56966e+03   -4.20633e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19226e+03    1.56122e+05    6.15434e+05   -3.52267e+04   -4.52208e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46744e+04   -3.70119e+06    7.19997e+05   -2.98120e+06   -1.01336e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08672e+02   -2.06598e+02    6.29207e+01    4.75434e-06


DD  step 11544999  vol min/aver 0.674  load imb.: force  3.7%  pme mesh/force 0.611
           Step           Time
       11545000    23090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41333e+03    2.68217e+04    1.79729e+04    1.65470e+03   -4.12472e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10271e+03    1.56320e+05    6.17534e+05   -3.51989e+04   -4.52290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46881e+04   -3.69972e+06    7.24150e+05   -2.97557e+06   -1.01252e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10453e+02   -2.06273e+02    8.84471e+01    4.76430e-06


DD  step 11549999  vol min/aver 0.680  load imb.: force  3.8%  pme mesh/force 0.621
           Step           Time
       11550000    23100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.83315e+03    2.65510e+04    1.82820e+04    1.61932e+03   -4.28144e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13796e+03    1.55596e+05    6.14238e+05   -3.51868e+04   -4.51843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48948e+04   -3.69875e+06    7.24610e+05   -2.97414e+06   -1.01168e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10650e+02   -2.06131e+02    4.73405e+01    4.72541e-06


DD  step 11554999  vol min/aver 0.685  load imb.: force  3.4%  pme mesh/force 0.631
           Step           Time
       11555000    23110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75847e+03    2.65988e+04    1.82701e+04    1.54987e+03   -4.16347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03739e+03    1.55926e+05    6.12454e+05   -3.52265e+04   -4.51740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47480e+04   -3.69944e+06    7.22491e+05   -2.97695e+06   -1.01082e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09742e+02   -2.06596e+02    2.93321e+01    4.73976e-06


DD  step 11559999  vol min/aver 0.674  load imb.: force  4.2%  pme mesh/force 0.637
           Step           Time
       11560000    23120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.81400e+03    2.65730e+04    1.80851e+04    1.65521e+03   -4.11777e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97345e+03    1.55647e+05    6.12034e+05   -3.51984e+04   -4.51819e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48469e+04   -3.70087e+06    7.21688e+05   -2.97919e+06   -1.00997e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09398e+02   -2.06267e+02   -2.69888e+01    4.87169e-06


DD  step 11564999  vol min/aver 0.677  load imb.: force  3.6%  pme mesh/force 0.623
           Step           Time
       11565000    23130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66500e+03    2.67199e+04    1.82793e+04    1.60063e+03   -4.14524e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06260e+03    1.55954e+05    6.13844e+05   -3.52102e+04   -4.51824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48171e+04   -3.69865e+06    7.23804e+05   -2.97485e+06   -1.00907e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10305e+02   -2.06404e+02    7.60155e+01    4.73487e-06


DD  step 11569999  vol min/aver 0.671  load imb.: force  4.2%  pme mesh/force 0.636
           Step           Time
       11570000    23140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67422e+03    2.66159e+04    1.80610e+04    1.55005e+03   -4.34113e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95565e+03    1.56003e+05    6.16097e+05   -3.52625e+04   -4.52761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49474e+04   -3.70631e+06    7.24386e+05   -2.98192e+06   -1.00831e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10554e+02   -2.07018e+02    2.06770e+00    4.81045e-06


DD  step 11574999  vol min/aver 0.683  load imb.: force  3.3%  pme mesh/force 0.612
           Step           Time
       11575000    23150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78783e+03    2.66659e+04    1.82608e+04    1.63642e+03   -4.16013e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12899e+03    1.55781e+05    6.10463e+05   -3.51935e+04   -4.51819e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47924e+04   -3.70203e+06    7.24515e+05   -2.97752e+06   -1.00739e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10609e+02   -2.06209e+02   -4.28715e+01    4.80097e-06


DD  step 11579999  vol min/aver 0.705  load imb.: force  4.4%  pme mesh/force 0.637
           Step           Time
       11580000    23160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.82616e+03    2.65721e+04    1.83068e+04    1.58768e+03   -4.25601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00733e+03    1.55679e+05    6.12448e+05   -3.51533e+04   -4.51699e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50204e+04   -3.69895e+06    7.23324e+05   -2.97563e+06   -1.00657e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10099e+02   -2.05739e+02   -5.66869e+01    4.72905e-06


DD  step 11584999  vol min/aver 0.704  load imb.: force  4.2%  pme mesh/force 0.606
           Step           Time
       11585000    23170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60960e+03    2.69524e+04    1.82372e+04    1.73767e+03   -4.10799e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09705e+03    1.55790e+05    6.11964e+05   -3.51745e+04   -4.51495e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49567e+04   -3.69689e+06    7.23725e+05   -2.97316e+06   -1.00575e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10271e+02   -2.05987e+02   -1.39354e+01    4.65124e-06


DD  step 11589999  vol min/aver 0.701  load imb.: force  3.5%  pme mesh/force 0.626
           Step           Time
       11590000    23180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57567e+03    2.66526e+04    1.80792e+04    1.50673e+03   -4.19764e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15318e+03    1.56183e+05    6.09527e+05   -3.52089e+04   -4.51640e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46624e+04   -3.70146e+06    7.23283e+05   -2.97818e+06   -1.00492e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10081e+02   -2.06390e+02   -3.65367e+01    4.65496e-06


DD  step 11594999  vol min/aver 0.698  load imb.: force  3.3%  pme mesh/force 0.599
           Step           Time
       11595000    23190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64306e+03    2.67191e+04    1.80102e+04    1.66529e+03   -4.23456e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20947e+03    1.56048e+05    6.14937e+05   -3.52061e+04   -4.52122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48774e+04   -3.70055e+06    7.20935e+05   -2.97961e+06   -1.00400e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09075e+02   -2.06357e+02    4.27753e+01    4.83517e-06


DD  step 11599999  vol min/aver 0.693  load imb.: force  4.3%  pme mesh/force 0.624
           Step           Time
       11600000    23200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73387e+03    2.63129e+04    1.79169e+04    1.59300e+03   -4.13220e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18390e+03    1.56231e+05    6.11448e+05   -3.51570e+04   -4.51798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50364e+04   -3.70081e+06    7.23748e+05   -2.97706e+06   -1.00319e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10281e+02   -2.05783e+02   -6.33722e+01    4.73835e-06


DD  step 11604999  vol min/aver 0.700  load imb.: force  4.5%  pme mesh/force 0.628
           Step           Time
       11605000    23210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61078e+03    2.64134e+04    1.79976e+04    1.62126e+03   -4.13837e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22215e+03    1.55641e+05    6.15690e+05   -3.51671e+04   -4.52304e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49210e+04   -3.70223e+06    7.22324e+05   -2.97991e+06   -1.00235e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09670e+02   -2.05900e+02    2.63417e+01    4.73281e-06


DD  step 11609999  vol min/aver 0.686  load imb.: force  4.2%  pme mesh/force 0.634
           Step           Time
       11610000    23220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.79769e+03    2.63914e+04    1.80023e+04    1.55575e+03   -4.15983e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06114e+03    1.56195e+05    6.12142e+05   -3.52015e+04   -4.51840e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52157e+04   -3.70040e+06    7.23764e+05   -2.97664e+06   -1.00151e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10288e+02   -2.06303e+02   -3.49068e+01    4.74417e-06


DD  step 11614999  vol min/aver 0.694  load imb.: force  4.4%  pme mesh/force 0.617
           Step           Time
       11615000    23230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45104e+03    2.65816e+04    1.80593e+04    1.57870e+03   -4.23188e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17825e+03    1.56129e+05    6.12296e+05   -3.51778e+04   -4.52197e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48429e+04   -3.70426e+06    7.23740e+05   -2.98052e+06   -1.00062e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10277e+02   -2.06025e+02   -3.80260e+01    4.72988e-06


DD  step 11619999  vol min/aver 0.678  load imb.: force  4.1%  pme mesh/force 0.625
           Step           Time
       11620000    23240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51387e+03    2.68398e+04    1.80913e+04    1.60893e+03   -4.19055e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14724e+03    1.55317e+05    6.10438e+05   -3.51457e+04   -4.51586e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49741e+04   -3.70027e+06    7.24696e+05   -2.97557e+06   -9.99751e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10687e+02   -2.05650e+02   -7.21350e+01    4.67248e-06


DD  step 11624999  vol min/aver 0.696  load imb.: force  4.0%  pme mesh/force 0.620
           Step           Time
       11625000    23250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30439e+03    2.64438e+04    1.81057e+04    1.64315e+03   -4.19368e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26815e+03    1.55954e+05    6.13532e+05   -3.51576e+04   -4.51894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50285e+04   -3.70001e+06    7.23507e+05   -2.97650e+06   -9.98925e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10177e+02   -2.05790e+02    4.12148e+00    4.63827e-06


DD  step 11629999  vol min/aver 0.631  load imb.: force  4.2%  pme mesh/force 0.633
           Step           Time
       11630000    23260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53719e+03    2.66861e+04    1.81289e+04    1.63873e+03   -4.17563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14646e+03    1.55669e+05    6.11504e+05   -3.52210e+04   -4.51957e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47111e+04   -3.70295e+06    7.26048e+05   -2.97690e+06   -9.98081e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11266e+02   -2.06531e+02   -2.34356e+01    4.75053e-06


DD  step 11634999  vol min/aver 0.688  load imb.: force  4.0%  pme mesh/force 0.614
           Step           Time
       11635000    23270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75881e+03    2.64134e+04    1.82147e+04    1.62514e+03   -4.22086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07834e+03    1.56012e+05    6.12824e+05   -3.51477e+04   -4.51809e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51504e+04   -3.69939e+06    7.27393e+05   -2.97199e+06   -9.97221e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11843e+02   -2.05674e+02   -1.52952e+01    4.67517e-06


DD  step 11639999  vol min/aver 0.666  load imb.: force  6.4%  pme mesh/force 0.697
           Step           Time
       11640000    23280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33342e+03    2.63979e+04    1.81693e+04    1.61977e+03   -4.16300e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09346e+03    1.55658e+05    6.10368e+05   -3.52626e+04   -4.51615e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46951e+04   -3.70124e+06    7.23080e+05   -2.97816e+06   -9.96411e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09994e+02   -2.07019e+02   -2.52114e+01    4.70224e-06


DD  step 11644999  vol min/aver 0.670  load imb.: force  3.9%  pme mesh/force 0.611
           Step           Time
       11645000    23290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66867e+03    2.64376e+04    1.81100e+04    1.63054e+03   -4.16716e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11411e+03    1.55671e+05    6.08938e+05   -3.51735e+04   -4.51062e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52110e+04   -3.69618e+06    7.20980e+05   -2.97520e+06   -9.95512e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09094e+02   -2.05975e+02   -3.70281e+01    4.64411e-06


DD  step 11649999  vol min/aver 0.669  load imb.: force  4.7%  pme mesh/force 0.613
           Step           Time
       11650000    23300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73590e+03    2.64983e+04    1.78761e+04    1.58001e+03   -4.10251e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28037e+03    1.55385e+05    6.13406e+05   -3.51500e+04   -4.51751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50739e+04   -3.69893e+06    7.26421e+05   -2.97251e+06   -9.94641e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11426e+02   -2.05701e+02    1.95344e+01    4.59431e-06


DD  step 11654999  vol min/aver 0.692  load imb.: force  3.5%  pme mesh/force 0.611
           Step           Time
       11655000    23310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66812e+03    2.69556e+04    1.81163e+04    1.53002e+03   -4.16718e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15174e+03    1.56078e+05    6.15147e+05   -3.51686e+04   -4.52270e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49602e+04   -3.70143e+06    7.25408e+05   -2.97602e+06   -9.93783e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10992e+02   -2.05918e+02    7.13523e+01    4.69988e-06


DD  step 11659999  vol min/aver 0.688  load imb.: force  4.1%  pme mesh/force 0.638
           Step           Time
       11660000    23320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57129e+03    2.67354e+04    1.81589e+04    1.65250e+03   -4.27418e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18565e+03    1.56279e+05    6.12355e+05   -3.52071e+04   -4.51922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49973e+04   -3.70076e+06    7.23813e+05   -2.97695e+06   -9.92944e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10308e+02   -2.06368e+02   -1.15303e+01    4.67805e-06


DD  step 11664999  vol min/aver 0.679  load imb.: force  3.2%  pme mesh/force 0.607
           Step           Time
       11665000    23330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57411e+03    2.70351e+04    1.80922e+04    1.72863e+03   -4.07215e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17017e+03    1.55514e+05    6.11160e+05   -3.51818e+04   -4.51415e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49156e+04   -3.69721e+06    7.22342e+05   -2.97487e+06   -9.92065e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09678e+02   -2.06073e+02   -2.18529e+01    4.65313e-06


DD  step 11669999  vol min/aver 0.708  load imb.: force  3.3%  pme mesh/force 0.621
           Step           Time
       11670000    23340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52638e+03    2.67530e+04    1.80805e+04    1.60497e+03   -4.17085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13475e+03    1.55869e+05    6.09518e+05   -3.51744e+04   -4.51527e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49181e+04   -3.70021e+06    7.23818e+05   -2.97640e+06   -9.91198e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10310e+02   -2.05986e+02   -7.57588e+01    4.73689e-06


DD  step 11674999  vol min/aver 0.682  load imb.: force  3.5%  pme mesh/force 0.617
           Step           Time
       11675000    23350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54448e+03    2.64601e+04    1.81264e+04    1.58019e+03   -4.20333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12515e+03    1.56308e+05    6.15520e+05   -3.51615e+04   -4.52197e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48936e+04   -3.70078e+06    7.21094e+05   -2.97969e+06   -9.90341e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09143e+02   -2.05835e+02    1.17402e+01    4.67056e-06


DD  step 11679999  vol min/aver 0.677  load imb.: force  6.9%  pme mesh/force 0.674
           Step           Time
       11680000    23360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60788e+03    2.64692e+04    1.83050e+04    1.63484e+03   -4.06321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12316e+03    1.56131e+05    6.10767e+05   -3.51554e+04   -4.51423e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47717e+04   -3.69763e+06    7.26151e+05   -2.97148e+06   -9.89517e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11311e+02   -2.05764e+02   -1.48461e+01    4.75233e-06


DD  step 11684999  vol min/aver 0.668  load imb.: force  4.2%  pme mesh/force 0.625
           Step           Time
       11685000    23370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63664e+03    2.68008e+04    1.82648e+04    1.53229e+03   -4.23350e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97113e+03    1.55727e+05    6.10329e+05   -3.51432e+04   -4.51532e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48452e+04   -3.69959e+06    7.23005e+05   -2.97658e+06   -9.88657e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09962e+02   -2.05621e+02   -6.46390e+01    4.72158e-06


DD  step 11689999  vol min/aver 0.690  load imb.: force  3.5%  pme mesh/force 0.620
           Step           Time
       11690000    23380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53302e+03    2.65479e+04    1.81772e+04    1.59114e+03   -4.27107e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13111e+03    1.55991e+05    6.09560e+05   -3.51997e+04   -4.51744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49317e+04   -3.70245e+06    7.23094e+05   -2.97936e+06   -9.87804e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10000e+02   -2.06282e+02   -6.78603e+01    4.62292e-06


DD  step 11694999  vol min/aver 0.677  load imb.: force  5.4%  pme mesh/force 0.643
           Step           Time
       11695000    23390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62212e+03    2.67740e+04    1.81578e+04    1.73337e+03   -4.14905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07567e+03    1.56543e+05    6.09713e+05   -3.51963e+04   -4.51576e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48950e+04   -3.69959e+06    7.23639e+05   -2.97595e+06   -9.86849e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10234e+02   -2.06242e+02   -7.03118e+01    4.63858e-06


DD  step 11699999  vol min/aver 0.700  load imb.: force  3.6%  pme mesh/force 0.605
           Step           Time
       11700000    23400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52713e+03    2.65036e+04    1.80545e+04    1.58039e+03   -4.24229e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10126e+03    1.55958e+05    6.10302e+05   -3.52142e+04   -4.51639e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48095e+04   -3.70101e+06    7.23628e+05   -2.97738e+06   -9.86048e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10229e+02   -2.06452e+02   -2.18263e+01    4.75703e-06


DD  step 11704999  vol min/aver 0.690  load imb.: force  3.9%  pme mesh/force 0.621
           Step           Time
       11705000    23410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13723e+03    2.64200e+04    1.81861e+04    1.58945e+03   -4.17531e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28558e+03    1.56174e+05    6.10298e+05   -3.51965e+04   -4.51793e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46880e+04   -3.70253e+06    7.23780e+05   -2.97875e+06   -9.85192e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10294e+02   -2.06244e+02   -2.41419e+01    4.69627e-06

Writing checkpoint, step 11708150 at Tue Jan 31 20:55:39 2023



DD  step 11709999  vol min/aver 0.674  load imb.: force  4.2%  pme mesh/force 0.631
           Step           Time
       11710000    23420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51736e+03    2.65564e+04    1.80289e+04    1.67971e+03   -4.24486e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05160e+03    1.56040e+05    6.11671e+05   -3.52217e+04   -4.51946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48825e+04   -3.70250e+06    7.23233e+05   -2.97927e+06   -9.84313e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10060e+02   -2.06539e+02   -7.78433e+00    4.76458e-06


DD  step 11714999  vol min/aver 0.677  load imb.: force  4.5%  pme mesh/force 0.635
           Step           Time
       11715000    23430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50089e+03    2.64736e+04    1.78562e+04    1.58291e+03   -4.20418e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25788e+03    1.55802e+05    6.11044e+05   -3.51214e+04   -4.51306e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49836e+04   -3.69689e+06    7.22078e+05   -2.97481e+06   -9.83484e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09565e+02   -2.05366e+02   -1.30381e+01    4.57290e-06


DD  step 11719999  vol min/aver 0.677  load imb.: force  6.3%  pme mesh/force 0.691
           Step           Time
       11720000    23440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34246e+03    2.68929e+04    1.80429e+04    1.67110e+03   -4.16513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11588e+03    1.56406e+05    6.13091e+05   -3.51428e+04   -4.51976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51439e+04   -3.70036e+06    7.20569e+05   -2.97979e+06   -9.82616e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08918e+02   -2.05616e+02   -3.24928e+01    4.64979e-06


DD  step 11724999  vol min/aver 0.662  load imb.: force  5.7%  pme mesh/force 0.647
           Step           Time
       11725000    23450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58141e+03    2.64525e+04    1.83042e+04    1.68497e+03   -4.37557e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10138e+03    1.55477e+05    6.11210e+05   -3.51931e+04   -4.51829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47407e+04   -3.70230e+06    7.24480e+05   -2.97782e+06   -9.81784e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10595e+02   -2.06205e+02   -3.36439e+01    4.78234e-06


DD  step 11729999  vol min/aver 0.711  load imb.: force  4.2%  pme mesh/force 0.616
           Step           Time
       11730000    23460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56120e+03    2.62916e+04    1.81364e+04    1.60608e+03   -4.17319e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06035e+03    1.56907e+05    6.13289e+05   -3.51241e+04   -4.51796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47994e+04   -3.69861e+06    7.22944e+05   -2.97566e+06   -9.80913e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09936e+02   -2.05398e+02   -5.53566e+00    4.84581e-06


DD  step 11734999  vol min/aver 0.688  load imb.: force  4.8%  pme mesh/force 0.646
           Step           Time
       11735000    23470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44918e+03    2.62494e+04    1.82108e+04    1.56217e+03   -4.28355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20902e+03    1.56865e+05    6.11340e+05   -3.52398e+04   -4.51935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48484e+04   -3.70214e+06    7.22844e+05   -2.97930e+06   -9.80041e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09893e+02   -2.06751e+02   -4.27917e+00    4.74106e-06


DD  step 11739999  vol min/aver 0.680  load imb.: force  3.8%  pme mesh/force 0.626
           Step           Time
       11740000    23480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59349e+03    2.68122e+04    1.82444e+04    1.60265e+03   -4.23711e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14410e+03    1.56459e+05    6.10793e+05   -3.52039e+04   -4.51504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47024e+04   -3.69813e+06    7.24592e+05   -2.97354e+06   -9.79210e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10643e+02   -2.06331e+02    7.87869e+00    4.67243e-06


DD  step 11744999  vol min/aver 0.703  load imb.: force  3.2%  pme mesh/force 0.619
           Step           Time
       11745000    23490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31223e+03    2.60858e+04    1.81497e+04    1.61516e+03   -4.21243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27150e+03    1.56901e+05    6.09284e+05   -3.51183e+04   -4.51536e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47731e+04   -3.70030e+06    7.22744e+05   -2.97755e+06   -9.78302e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09850e+02   -2.05330e+02   -4.72152e+01    4.66740e-06


DD  step 11749999  vol min/aver 0.674  load imb.: force  4.1%  pme mesh/force 0.620
           Step           Time
       11750000    23500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56052e+03    2.63382e+04    1.82009e+04    1.62013e+03   -4.20187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96645e+03    1.56198e+05    6.11447e+05   -3.51549e+04   -4.51615e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50342e+04   -3.69915e+06    7.20713e+05   -2.97843e+06   -9.77468e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08979e+02   -2.05758e+02   -6.72838e+01    4.73736e-06


DD  step 11754999  vol min/aver 0.680  load imb.: force  4.3%  pme mesh/force 0.626
           Step           Time
       11755000    23510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49429e+03    2.64184e+04    1.81664e+04    1.66101e+03   -4.20380e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05563e+03    1.56202e+05    6.08832e+05   -3.52129e+04   -4.51613e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47759e+04   -3.70194e+06    7.23844e+05   -2.97810e+06   -9.76642e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10322e+02   -2.06436e+02   -9.30415e+01    4.70992e-06


DD  step 11759999  vol min/aver 0.666  load imb.: force  7.4%  pme mesh/force 0.684
           Step           Time
       11760000    23520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60986e+03    2.68483e+04    1.83843e+04    1.61713e+03   -4.19936e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15396e+03    1.56594e+05    6.12066e+05   -3.51686e+04   -4.51715e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52605e+04   -3.69798e+06    7.24433e+05   -2.97355e+06   -9.75722e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10574e+02   -2.05918e+02   -2.84193e+01    4.66599e-06


DD  step 11764999  vol min/aver 0.681  load imb.: force  3.3%  pme mesh/force 0.624
           Step           Time
       11765000    23530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37129e+03    2.66374e+04    1.79622e+04    1.71460e+03   -4.20120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08177e+03    1.56449e+05    6.10503e+05   -3.51961e+04   -4.51703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49685e+04   -3.70074e+06    7.23454e+05   -2.97729e+06   -9.74940e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10155e+02   -2.06240e+02   -3.64067e+01    4.64914e-06


DD  step 11769999  vol min/aver 0.671  load imb.: force  3.7%  pme mesh/force 0.607
           Step           Time
       11770000    23540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.95172e+03    2.64195e+04    1.79974e+04    1.69653e+03   -4.22687e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18038e+03    1.56349e+05    6.14075e+05   -3.52144e+04   -4.51962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49257e+04   -3.69947e+06    7.24601e+05   -2.97486e+06   -9.74062e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10646e+02   -2.06454e+02    1.95309e+01    4.72860e-06


DD  step 11774999  vol min/aver 0.660  load imb.: force  4.6%  pme mesh/force 0.646
           Step           Time
       11775000    23550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67277e+03    2.68180e+04    1.78781e+04    1.58907e+03   -4.21569e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15914e+03    1.55842e+05    6.13416e+05   -3.51071e+04   -4.51844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48465e+04   -3.69955e+06    7.23536e+05   -2.97601e+06   -9.73182e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10190e+02   -2.05199e+02    2.71332e+01    4.70420e-06


DD  step 11779999  vol min/aver 0.679  load imb.: force  3.5%  pme mesh/force 0.602
           Step           Time
       11780000    23560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50819e+03    2.70529e+04    1.79141e+04    1.70947e+03   -4.20621e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12604e+03    1.55600e+05    6.12873e+05   -3.52010e+04   -4.51574e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51724e+04   -3.69719e+06    7.21588e+05   -2.97560e+06   -9.72284e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09355e+02   -2.06297e+02    1.49768e+01    4.72713e-06


DD  step 11784999  vol min/aver 0.693  load imb.: force  3.7%  pme mesh/force 0.629
           Step           Time
       11785000    23570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74081e+03    2.67398e+04    1.79584e+04    1.53082e+03   -4.16713e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12165e+03    1.55925e+05    6.12589e+05   -3.52326e+04   -4.52118e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47980e+04   -3.70318e+06    7.23020e+05   -2.98016e+06   -9.71521e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09968e+02   -2.06667e+02    3.91098e-01    4.67809e-06


DD  step 11789999  vol min/aver 0.667  load imb.: force  4.0%  pme mesh/force 0.608
           Step           Time
       11790000    23580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55714e+03    2.66452e+04    1.79903e+04    1.63118e+03   -4.19005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19155e+03    1.56254e+05    6.15448e+05   -3.51919e+04   -4.52231e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51268e+04   -3.70084e+06    7.23753e+05   -2.97709e+06   -9.70630e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10283e+02   -2.06190e+02    9.99487e+01    4.66331e-06


DD  step 11794999  vol min/aver 0.688  load imb.: force  3.7%  pme mesh/force 0.627
           Step           Time
       11795000    23590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77879e+03    2.69321e+04    1.81212e+04    1.63772e+03   -4.26014e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07150e+03    1.55865e+05    6.10405e+05   -3.51436e+04   -4.51550e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45615e+04   -3.69953e+06    7.26073e+05   -2.97346e+06   -9.69809e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11277e+02   -2.05626e+02   -6.46841e+01    4.78974e-06


DD  step 11799999  vol min/aver 0.689  load imb.: force  6.1%  pme mesh/force 0.685
           Step           Time
       11800000    23600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.89074e+03    2.63663e+04    1.79228e+04    1.62390e+03   -4.19116e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05393e+03    1.56487e+05    6.12162e+05   -3.51591e+04   -4.52094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50301e+04   -3.70275e+06    7.20635e+05   -2.98212e+06   -9.68937e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08946e+02   -2.05807e+02   -5.31169e+01    4.64653e-06


DD  step 11804999  vol min/aver 0.681  load imb.: force  4.3%  pme mesh/force 0.611
           Step           Time
       11805000    23610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53446e+03    2.65932e+04    1.82304e+04    1.62682e+03   -4.20858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27908e+03    1.56459e+05    6.09486e+05   -3.51567e+04   -4.51670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47777e+04   -3.70107e+06    7.22582e+05   -2.97849e+06   -9.68007e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09781e+02   -2.05778e+02   -5.32905e+01    4.71255e-06


DD  step 11809999  vol min/aver 0.680  load imb.: force  3.4%  pme mesh/force 0.608
           Step           Time
       11810000    23620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78769e+03    2.68998e+04    1.82793e+04    1.59448e+03   -4.40242e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23471e+03    1.56628e+05    6.08644e+05   -3.51974e+04   -4.51394e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50338e+04   -3.69844e+06    7.25857e+05   -2.97258e+06   -9.67160e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11185e+02   -2.06255e+02   -2.67825e+01    4.62422e-06


DD  step 11814999  vol min/aver 0.662  load imb.: force  4.6%  pme mesh/force 0.629
           Step           Time
       11815000    23630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42283e+03    2.67232e+04    1.84137e+04    1.68773e+03   -4.39474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06879e+03    1.56584e+05    6.17833e+05   -3.51931e+04   -4.52308e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52500e+04   -3.69868e+06    7.25210e+05   -2.97347e+06   -9.66341e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10907e+02   -2.06205e+02    1.15397e+02    4.77065e-06


DD  step 11819999  vol min/aver 0.658  load imb.: force  4.0%  pme mesh/force 0.619
           Step           Time
       11820000    23640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59530e+03    2.61221e+04    1.80649e+04    1.61112e+03   -4.33000e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01998e+03    1.56533e+05    6.13213e+05   -3.51630e+04   -4.52007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51399e+04   -3.70127e+06    7.21112e+05   -2.98016e+06   -9.65500e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09151e+02   -2.05852e+02   -2.70949e+01    4.65792e-06


DD  step 11824999  vol min/aver 0.677  load imb.: force  3.9%  pme mesh/force 0.627
           Step           Time
       11825000    23650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71956e+03    2.68773e+04    1.83246e+04    1.61274e+03   -4.15613e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06317e+03    1.56565e+05    6.15459e+05   -3.52375e+04   -4.52472e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46787e+04   -3.70281e+06    7.27943e+05   -2.97487e+06   -9.64629e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12079e+02   -2.06725e+02    7.46023e+01    4.76501e-06


DD  step 11829999  vol min/aver 0.685  load imb.: force  3.6%  pme mesh/force 0.621
           Step           Time
       11830000    23660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61961e+03    2.72939e+04    1.82835e+04    1.71439e+03   -4.11506e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06024e+03    1.56115e+05    6.10635e+05   -3.51811e+04   -4.51427e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48828e+04   -3.69696e+06    7.24469e+05   -2.97250e+06   -9.63779e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10590e+02   -2.06065e+02   -5.47068e+01    4.69376e-06


DD  step 11834999  vol min/aver 0.691  load imb.: force  3.4%  pme mesh/force 0.611
           Step           Time
       11835000    23670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70204e+03    2.67752e+04    1.83015e+04    1.59752e+03   -4.27514e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09876e+03    1.56079e+05    6.11413e+05   -3.51874e+04   -4.51629e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48085e+04   -3.69897e+06    7.23571e+05   -2.97540e+06   -9.63002e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10205e+02   -2.06138e+02   -3.56211e+01    4.76743e-06


DD  step 11839999  vol min/aver 0.692  load imb.: force  8.8%  pme mesh/force 0.678
           Step           Time
       11840000    23680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77789e+03    2.68657e+04    1.80773e+04    1.56350e+03   -4.10793e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14791e+03    1.55940e+05    6.10805e+05   -3.51662e+04   -4.51360e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49857e+04   -3.69671e+06    7.21515e+05   -2.97519e+06   -9.62090e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09323e+02   -2.05889e+02   -1.00590e+01    4.68385e-06


DD  step 11844999  vol min/aver 0.700  load imb.: force  4.1%  pme mesh/force 0.627
           Step           Time
       11845000    23690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46052e+03    2.62371e+04    1.81407e+04    1.60545e+03   -4.29496e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10664e+03    1.56198e+05    6.15561e+05   -3.52000e+04   -4.52357e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51582e+04   -3.70260e+06    7.24616e+05   -2.97798e+06   -9.61306e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10653e+02   -2.06285e+02    7.98061e+01    4.64035e-06


DD  step 11849999  vol min/aver 0.686  load imb.: force  4.5%  pme mesh/force 0.626
           Step           Time
       11850000    23700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78774e+03    2.64494e+04    1.81347e+04    1.63994e+03   -4.11639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17775e+03    1.55813e+05    6.13669e+05   -3.51512e+04   -4.51755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51593e+04   -3.69799e+06    7.24087e+05   -2.97390e+06   -9.60444e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10426e+02   -2.05714e+02    3.32685e+01    4.78548e-06


DD  step 11854999  vol min/aver 0.688  load imb.: force  3.8%  pme mesh/force 0.628
           Step           Time
       11855000    23710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56396e+03    2.67291e+04    1.81789e+04    1.71828e+03   -4.18623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12751e+03    1.56378e+05    6.14122e+05   -3.52137e+04   -4.51815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48818e+04   -3.69785e+06    7.24403e+05   -2.97344e+06   -9.59572e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10562e+02   -2.06446e+02    3.70187e+01    4.85500e-06


DD  step 11859999  vol min/aver 0.666  load imb.: force  3.5%  pme mesh/force 0.607
           Step           Time
       11860000    23720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63405e+03    2.66961e+04    1.82011e+04    1.65033e+03   -4.23122e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04787e+03    1.56151e+05    6.09920e+05   -3.51998e+04   -4.51131e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48644e+04   -3.69558e+06    7.20530e+05   -2.97505e+06   -9.58764e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08901e+02   -2.06283e+02   -1.73108e+01    4.67566e-06


DD  step 11864999  vol min/aver 0.663  load imb.: force  3.9%  pme mesh/force 0.619
           Step           Time
       11865000    23730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63941e+03    2.61590e+04    1.79396e+04    1.66042e+03   -4.20849e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02812e+03    1.56808e+05    6.13000e+05   -3.50950e+04   -4.51903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48751e+04   -3.70022e+06    7.22076e+05   -2.97815e+06   -9.57914e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09564e+02   -2.05058e+02   -2.60200e+01    4.87094e-06


DD  step 11869999  vol min/aver 0.677  load imb.: force  3.2%  pme mesh/force 0.630
           Step           Time
       11870000    23740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43698e+03    2.66064e+04    1.82101e+04    1.58580e+03   -4.13396e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13428e+03    1.56520e+05    6.09204e+05   -3.51957e+04   -4.51564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50533e+04   -3.70022e+06    7.24163e+05   -2.97606e+06   -9.57066e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10459e+02   -2.06235e+02   -6.15957e+01    4.66409e-06


DD  step 11874999  vol min/aver 0.676  load imb.: force  3.7%  pme mesh/force 0.628
           Step           Time
       11875000    23750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52995e+03    2.69279e+04    1.80347e+04    1.52360e+03   -4.21002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02283e+03    1.56062e+05    6.12484e+05   -3.51726e+04   -4.51725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47212e+04   -3.69932e+06    7.22828e+05   -2.97650e+06   -9.56170e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09886e+02   -2.05964e+02    1.44172e+01    4.64367e-06


DD  step 11879999  vol min/aver 0.668  load imb.: force  7.1%  pme mesh/force 0.673
           Step           Time
       11880000    23760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61111e+03    2.68638e+04    1.82189e+04    1.50725e+03   -4.32899e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.31099e+03    1.55939e+05    6.10345e+05   -3.51570e+04   -4.51131e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49802e+04   -3.69502e+06    7.23723e+05   -2.97130e+06   -9.55359e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10270e+02   -2.05783e+02    1.95287e+01    4.67197e-06


DD  step 11884999  vol min/aver 0.675  load imb.: force  3.5%  pme mesh/force 0.618
           Step           Time
       11885000    23770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49516e+03    2.63992e+04    1.81695e+04    1.60224e+03   -4.21888e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26293e+03    1.56555e+05    6.09834e+05   -3.51683e+04   -4.51332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51451e+04   -3.69724e+06    7.23034e+05   -2.97421e+06   -9.54506e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09974e+02   -2.05915e+02   -1.54908e+01    4.65855e-06


DD  step 11889999  vol min/aver 0.677  load imb.: force  3.9%  pme mesh/force 0.606
           Step           Time
       11890000    23780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60909e+03    2.61805e+04    1.82180e+04    1.53227e+03   -4.29373e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06027e+03    1.56252e+05    6.15474e+05   -3.52005e+04   -4.52159e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48064e+04   -3.70095e+06    7.19950e+05   -2.98100e+06   -9.53627e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08652e+02   -2.06292e+02    4.75062e+01    4.54030e-06


DD  step 11894999  vol min/aver 0.698  load imb.: force  3.3%  pme mesh/force 0.603
           Step           Time
       11895000    23790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73213e+03    2.67463e+04    1.80877e+04    1.66347e+03   -4.27117e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22594e+03    1.55825e+05    6.11002e+05   -3.52168e+04   -4.51566e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51292e+04   -3.69874e+06    7.23506e+05   -2.97524e+06   -9.52812e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10177e+02   -2.06483e+02   -1.58783e+01    4.75975e-06


DD  step 11899999  vol min/aver 0.659  load imb.: force  3.5%  pme mesh/force 0.617
           Step           Time
       11900000    23800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66318e+03    2.68916e+04    1.81398e+04    1.66397e+03   -4.10991e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26101e+03    1.56031e+05    6.08781e+05   -3.51578e+04   -4.51285e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48332e+04   -3.69785e+06    7.22771e+05   -2.97508e+06   -9.51910e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09862e+02   -2.05791e+02   -7.25928e+01    4.60024e-06


DD  step 11904999  vol min/aver 0.682  load imb.: force  3.7%  pme mesh/force 0.609
           Step           Time
       11905000    23810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69737e+03    2.62406e+04    1.82920e+04    1.58960e+03   -4.19927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07551e+03    1.56403e+05    6.11144e+05   -3.52013e+04   -4.51887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49846e+04   -3.70185e+06    7.23114e+05   -2.97873e+06   -9.51101e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10009e+02   -2.06301e+02   -5.93677e+01    4.62220e-06


DD  step 11909999  vol min/aver 0.698  load imb.: force  6.0%  pme mesh/force 0.651
           Step           Time
       11910000    23820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.84071e+03    2.68759e+04    1.81222e+04    1.56765e+03   -4.18706e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98923e+03    1.55953e+05    6.10514e+05   -3.51601e+04   -4.51530e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49963e+04   -3.69879e+06    7.23962e+05   -2.97483e+06   -9.50256e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10373e+02   -2.05819e+02   -7.85651e+01    4.74462e-06


DD  step 11914999  vol min/aver 0.687  load imb.: force  3.7%  pme mesh/force 0.609
           Step           Time
       11915000    23830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65123e+03    2.66508e+04    1.82108e+04    1.57977e+03   -4.19281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21206e+03    1.56704e+05    6.11088e+05   -3.51767e+04   -4.51427e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51057e+04   -3.69644e+06    7.23757e+05   -2.97268e+06   -9.49354e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10284e+02   -2.06013e+02   -1.70824e+01    4.63323e-06


DD  step 11919999  vol min/aver 0.656  load imb.: force  7.4%  pme mesh/force 0.671
           Step           Time
       11920000    23840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42223e+03    2.68792e+04    1.79431e+04    1.61766e+03   -4.21037e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.32179e+03    1.56171e+05    6.09766e+05   -3.51743e+04   -4.51728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50381e+04   -3.70150e+06    7.23263e+05   -2.97824e+06   -9.48493e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10073e+02   -2.05984e+02   -4.03511e+01    4.58540e-06


DD  step 11924999  vol min/aver 0.667  load imb.: force  3.9%  pme mesh/force 0.626
           Step           Time
       11925000    23850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57873e+03    2.65677e+04    1.83910e+04    1.60721e+03   -4.38058e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06210e+03    1.55831e+05    6.10201e+05   -3.51655e+04   -4.51553e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48290e+04   -3.70001e+06    7.21424e+05   -2.97859e+06   -9.47646e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09284e+02   -2.05882e+02   -5.98126e+01    4.60248e-06


DD  step 11929999  vol min/aver 0.711  load imb.: force  3.7%  pme mesh/force 0.628
           Step           Time
       11930000    23860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61306e+03    2.61305e+04    1.82459e+04    1.61823e+03   -4.23787e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15258e+03    1.55742e+05    6.13221e+05   -3.52600e+04   -4.52278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47485e+04   -3.70481e+06    7.22119e+05   -2.98269e+06   -9.46774e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09582e+02   -2.06989e+02   -1.24818e+01    4.68399e-06


DD  step 11934999  vol min/aver 0.662  load imb.: force  3.5%  pme mesh/force 0.623
           Step           Time
       11935000    23870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41640e+03    2.68575e+04    1.81874e+04    1.65318e+03   -4.17909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19864e+03    1.55814e+05    6.13678e+05   -3.52291e+04   -4.51959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47739e+04   -3.70042e+06    7.23733e+05   -2.97669e+06   -9.45918e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10274e+02   -2.06626e+02    9.11721e+01    4.50723e-06


DD  step 11939999  vol min/aver 0.656  load imb.: force  4.4%  pme mesh/force 0.622
           Step           Time
       11940000    23880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68412e+03    2.61915e+04    1.79750e+04    1.62820e+03   -4.24849e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04408e+03    1.56305e+05    6.11012e+05   -3.51119e+04   -4.51576e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51997e+04   -3.69908e+06    7.22488e+05   -2.97660e+06   -9.45087e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09740e+02   -2.05256e+02   -3.46312e+01    4.60722e-06


DD  step 11944999  vol min/aver 0.672  load imb.: force  3.6%  pme mesh/force 0.612
           Step           Time
       11945000    23890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.89404e+03    2.69171e+04    1.81553e+04    1.56414e+03   -4.20703e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16261e+03    1.55899e+05    6.11233e+05   -3.51540e+04   -4.51701e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48528e+04   -3.69969e+06    7.23958e+05   -2.97573e+06   -9.44215e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10370e+02   -2.05747e+02   -2.33187e+01    4.61898e-06

Writing checkpoint, step 11948050 at Tue Jan 31 21:10:39 2023



DD  step 11949999  vol min/aver 0.645  load imb.: force  3.6%  pme mesh/force 0.623
           Step           Time
       11950000    23900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62360e+03    2.65372e+04    1.81065e+04    1.60385e+03   -4.23708e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08430e+03    1.55890e+05    6.10697e+05   -3.51882e+04   -4.51653e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50172e+04   -3.70040e+06    7.23429e+05   -2.97697e+06   -9.43382e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10144e+02   -2.06148e+02   -3.05739e+01    4.68132e-06


DD  step 11954999  vol min/aver 0.660  load imb.: force  3.5%  pme mesh/force 0.632
           Step           Time
       11955000    23910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26675e+03    2.61900e+04    1.80612e+04    1.56430e+03   -4.25883e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07897e+03    1.56359e+05    6.09268e+05   -3.51752e+04   -4.51875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48691e+04   -3.70453e+06    7.23166e+05   -2.98136e+06   -9.42555e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10031e+02   -2.05995e+02   -8.18828e+01    4.53964e-06


DD  step 11959999  vol min/aver 0.665  load imb.: force  4.2%  pme mesh/force 0.609
           Step           Time
       11960000    23920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49616e+03    2.68944e+04    1.81694e+04    1.59705e+03   -4.36278e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16667e+03    1.56289e+05    6.08979e+05   -3.51958e+04   -4.51640e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49129e+04   -3.70146e+06    7.23122e+05   -2.97834e+06   -9.41657e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10012e+02   -2.06236e+02   -6.25599e+01    4.64867e-06


DD  step 11964999  vol min/aver 0.679  load imb.: force  3.4%  pme mesh/force 0.633
           Step           Time
       11965000    23930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41186e+03    2.64625e+04    1.81558e+04    1.62283e+03   -4.19965e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21841e+03    1.56183e+05    6.11665e+05   -3.52702e+04   -4.51663e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47778e+04   -3.69961e+06    7.20861e+05   -2.97874e+06   -9.40792e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09043e+02   -2.07108e+02    5.53046e+01    4.66732e-06


DD  step 11969999  vol min/aver 0.675  load imb.: force  4.0%  pme mesh/force 0.623
           Step           Time
       11970000    23940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52704e+03    2.65269e+04    1.81545e+04    1.65096e+03   -4.22564e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18328e+03    1.55845e+05    6.13824e+05   -3.51850e+04   -4.52104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51015e+04   -3.70163e+06    7.23184e+05   -2.97845e+06   -9.39927e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10039e+02   -2.06110e+02    1.37008e+01    4.66405e-06


DD  step 11974999  vol min/aver 0.654  load imb.: force  4.7%  pme mesh/force 0.624
           Step           Time
       11975000    23950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63786e+03    2.68248e+04    1.82224e+04    1.63663e+03   -4.30037e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24578e+03    1.56745e+05    6.09850e+05   -3.52252e+04   -4.51647e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48718e+04   -3.69996e+06    7.22702e+05   -2.97726e+06   -9.39089e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09832e+02   -2.06581e+02    1.34304e+01    4.50668e-06


DD  step 11979999  vol min/aver 0.615  load imb.: force  3.3%  pme mesh/force 0.614
           Step           Time
       11980000    23960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39077e+03    2.67775e+04    1.80307e+04    1.58287e+03   -4.32087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14742e+03    1.56375e+05    6.13534e+05   -3.50902e+04   -4.51889e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50316e+04   -3.69943e+06    7.22001e+05   -2.97743e+06   -9.38303e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09531e+02   -2.05002e+02   -2.22517e+01    4.61626e-06


DD  step 11984999  vol min/aver 0.672  load imb.: force  4.6%  pme mesh/force 0.644
           Step           Time
       11985000    23970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.93125e+03    2.66910e+04    1.79265e+04    1.64493e+03   -4.31108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96767e+03    1.56287e+05    6.10530e+05   -3.51877e+04   -4.51695e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51373e+04   -3.70033e+06    7.25458e+05   -2.97487e+06   -9.37421e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11013e+02   -2.06141e+02   -9.01641e+01    4.75526e-06


DD  step 11989999  vol min/aver 0.665  load imb.: force  3.6%  pme mesh/force 0.612
           Step           Time
       11990000    23980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68201e+03    2.64729e+04    1.84302e+04    1.58162e+03   -4.31740e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24137e+03    1.56190e+05    6.12816e+05   -3.51807e+04   -4.51674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48965e+04   -3.69793e+06    7.23860e+05   -2.97406e+06   -9.36584e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10329e+02   -2.06060e+02    3.49115e+01    4.67662e-06


DD  step 11994999  vol min/aver 0.648  load imb.: force  4.9%  pme mesh/force 0.622
           Step           Time
       11995000    23990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53925e+03    2.63472e+04    1.84187e+04    1.58111e+03   -4.23580e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10828e+03    1.56282e+05    6.16352e+05   -3.51618e+04   -4.52414e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51291e+04   -3.70178e+06    7.22283e+05   -2.97950e+06   -9.35699e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09652e+02   -2.05839e+02    2.88278e+01    4.72972e-06


DD  step 11999999  vol min/aver 0.674  load imb.: force  4.7%  pme mesh/force 0.620
           Step           Time
       12000000    24000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78571e+03    2.64555e+04    1.81779e+04    1.54236e+03   -4.30712e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99493e+03    1.55845e+05    6.11296e+05   -3.51125e+04   -4.51817e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48603e+04   -3.70163e+06    7.20325e+05   -2.98130e+06   -9.34855e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08813e+02   -2.05263e+02   -1.17882e+02    4.67512e-06


DD  step 12004999  vol min/aver 0.626  load imb.: force  5.0%  pme mesh/force 0.633
           Step           Time
       12005000    24010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69092e+03    2.69166e+04    1.81570e+04    1.56764e+03   -4.12587e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15666e+03    1.55893e+05    6.11666e+05   -3.51800e+04   -4.51730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47302e+04   -3.69982e+06    7.24039e+05   -2.97579e+06   -9.33995e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10405e+02   -2.06051e+02   -3.07722e+01    4.70577e-06


DD  step 12009999  vol min/aver 0.644  load imb.: force  3.7%  pme mesh/force 0.604
           Step           Time
       12010000    24020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42426e+03    2.62294e+04    1.81669e+04    1.68205e+03   -4.35579e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23926e+03    1.57041e+05    6.12295e+05   -3.51680e+04   -4.52160e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49151e+04   -3.70313e+06    7.23310e+05   -2.97982e+06   -9.33160e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10093e+02   -2.05911e+02   -5.39236e+00    4.57176e-06


DD  step 12014999  vol min/aver 0.618  load imb.: force  5.0%  pme mesh/force 0.644
           Step           Time
       12015000    24030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39629e+03    2.66832e+04    1.80283e+04    1.62434e+03   -4.35721e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17906e+03    1.56283e+05    6.13321e+05   -3.51888e+04   -4.51959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48409e+04   -3.70078e+06    7.21761e+05   -2.97902e+06   -9.32313e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09429e+02   -2.06154e+02    2.57551e+01    4.69713e-06


DD  step 12019999  vol min/aver 0.650  load imb.: force  3.0%  pme mesh/force 0.621
           Step           Time
       12020000    24040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.88194e+03    2.64330e+04    1.80030e+04    1.60396e+03   -4.28237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13574e+03    1.56342e+05    6.10416e+05   -3.51660e+04   -4.51406e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49015e+04   -3.69779e+06    7.22002e+05   -2.97579e+06   -9.31441e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09532e+02   -2.05887e+02   -2.36480e+01    4.61154e-06


DD  step 12024999  vol min/aver 0.654  load imb.: force  4.1%  pme mesh/force 0.625
           Step           Time
       12025000    24050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61747e+03    2.68525e+04    1.79997e+04    1.59561e+03   -4.24767e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22200e+03    1.55534e+05    6.09866e+05   -3.52259e+04   -4.51392e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49252e+04   -3.69878e+06    7.22387e+05   -2.97639e+06   -9.30604e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09697e+02   -2.06588e+02   -9.14192e+00    4.59582e-06


DD  step 12029999  vol min/aver 0.698  load imb.: force  3.0%  pme mesh/force 0.617
           Step           Time
       12030000    24060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.87998e+03    2.70629e+04    1.78875e+04    1.62995e+03   -4.19807e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12238e+03    1.55396e+05    6.17540e+05   -3.51723e+04   -4.52211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48587e+04   -3.69910e+06    7.23432e+05   -2.97567e+06   -9.29740e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10145e+02   -2.05961e+02    1.04265e+02    4.71624e-06


DD  step 12034999  vol min/aver 0.657  load imb.: force  5.8%  pme mesh/force 0.635
           Step           Time
       12035000    24070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33115e+03    2.69822e+04    1.82249e+04    1.59796e+03   -4.27086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30551e+03    1.56119e+05    6.14716e+05   -3.52025e+04   -4.52178e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47903e+04   -3.70119e+06    7.22913e+05   -2.97828e+06   -9.28892e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09923e+02   -2.06315e+02    6.70248e+01    4.51686e-06


DD  step 12039999  vol min/aver 0.671  load imb.: force  3.6%  pme mesh/force 0.630
           Step           Time
       12040000    24080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32834e+03    2.66055e+04    1.80752e+04    1.56036e+03   -4.21077e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19400e+03    1.56196e+05    6.09529e+05   -3.51708e+04   -4.51226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47628e+04   -3.69739e+06    7.22649e+05   -2.97474e+06   -9.28114e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09810e+02   -2.05944e+02   -1.33638e+01    4.59287e-06


DD  step 12044999  vol min/aver 0.659  load imb.: force  3.9%  pme mesh/force 0.634
           Step           Time
       12045000    24090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64148e+03    2.69034e+04    1.80166e+04    1.59945e+03   -4.22432e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16785e+03    1.55604e+05    6.13150e+05   -3.52028e+04   -4.51674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49273e+04   -3.69815e+06    7.22185e+05   -2.97597e+06   -9.27205e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09611e+02   -2.06318e+02    5.72571e+01    4.66288e-06


DD  step 12049999  vol min/aver 0.638  load imb.: force  3.9%  pme mesh/force 0.620
           Step           Time
       12050000    24100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.79598e+03    2.65180e+04    1.79892e+04    1.77751e+03   -4.10026e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08174e+03    1.56457e+05    6.14056e+05   -3.52364e+04   -4.52221e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47026e+04   -3.70217e+06    7.22543e+05   -2.97962e+06   -9.26350e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09764e+02   -2.06712e+02    1.60609e+01    4.65547e-06


DD  step 12054999  vol min/aver 0.632  load imb.: force  3.6%  pme mesh/force 0.621
           Step           Time
       12055000    24110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.81003e+03    2.66369e+04    1.80080e+04    1.54710e+03   -4.17097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11136e+03    1.55866e+05    6.14056e+05   -3.51931e+04   -4.52102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46218e+04   -3.70173e+06    7.19771e+05   -2.98195e+06   -9.25514e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08576e+02   -2.06205e+02    8.67247e+00    4.62812e-06


DD  step 12059999  vol min/aver 0.651  load imb.: force  4.4%  pme mesh/force 0.638
           Step           Time
       12060000    24120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59114e+03    2.65562e+04    1.80917e+04    1.58624e+03   -4.23220e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03923e+03    1.55947e+05    6.13108e+05   -3.52142e+04   -4.52122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48149e+04   -3.70293e+06    7.22087e+05   -2.98084e+06   -9.24657e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09569e+02   -2.06451e+02    1.99930e+01    4.59322e-06


DD  step 12064999  vol min/aver 0.619  load imb.: force  4.9%  pme mesh/force 0.630
           Step           Time
       12065000    24130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78827e+03    2.66044e+04    1.81051e+04    1.55173e+03   -4.38946e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22949e+03    1.55586e+05    6.13882e+05   -3.52145e+04   -4.52292e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47900e+04   -3.70398e+06    7.23084e+05   -2.98090e+06   -9.23796e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09996e+02   -2.06455e+02    5.87029e+00    4.56629e-06


DD  step 12069999  vol min/aver 0.674  load imb.: force  3.3%  pme mesh/force 0.620
           Step           Time
       12070000    24140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48141e+03    2.65763e+04    1.80651e+04    1.50831e+03   -4.16001e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25622e+03    1.55545e+05    6.11388e+05   -3.51402e+04   -4.51748e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50418e+04   -3.70092e+06    7.22144e+05   -2.97877e+06   -9.23005e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09593e+02   -2.05587e+02   -6.05191e+00    4.61189e-06


DD  step 12074999  vol min/aver 0.673  load imb.: force  3.9%  pme mesh/force 0.616
           Step           Time
       12075000    24150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74703e+03    2.65432e+04    1.78620e+04    1.56242e+03   -4.15751e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08462e+03    1.56582e+05    6.13284e+05   -3.51558e+04   -4.51982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47510e+04   -3.70072e+06    7.22230e+05   -2.97849e+06   -9.22157e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09630e+02   -2.05768e+02   -3.50299e+01    4.66604e-06


DD  step 12079999  vol min/aver 0.671  load imb.: force  3.5%  pme mesh/force 0.608
           Step           Time
       12080000    24160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54998e+03    2.64597e+04    1.81456e+04    1.63132e+03   -4.34390e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22667e+03    1.56552e+05    6.16130e+05   -3.52177e+04   -4.52325e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48644e+04   -3.70126e+06    7.22021e+05   -2.97924e+06   -9.21254e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09540e+02   -2.06493e+02    8.82755e+01    4.55405e-06


DD  step 12084999  vol min/aver 0.676  load imb.: force  4.6%  pme mesh/force 0.619
           Step           Time
       12085000    24170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61758e+03    2.69088e+04    1.78677e+04    1.51252e+03   -4.12837e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15314e+03    1.56910e+05    6.07609e+05   -3.51399e+04   -4.51040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47414e+04   -3.69634e+06    7.21508e+05   -2.97484e+06   -9.20451e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09320e+02   -2.05583e+02   -6.13813e+01    4.53484e-06


DD  step 12089999  vol min/aver 0.685  load imb.: force  3.8%  pme mesh/force 0.607
           Step           Time
       12090000    24180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60635e+03    2.65301e+04    1.85197e+04    1.66956e+03   -4.23961e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10396e+03    1.56623e+05    6.12534e+05   -3.51835e+04   -4.51475e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51333e+04   -3.69546e+06    7.24028e+05   -2.97143e+06   -9.19612e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10401e+02   -2.06092e+02    8.86559e+00    4.66189e-06


DD  step 12094999  vol min/aver 0.670  load imb.: force  4.2%  pme mesh/force 0.626
           Step           Time
       12095000    24190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43500e+03    2.66498e+04    1.81156e+04    1.64023e+03   -4.19286e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99302e+03    1.55968e+05    6.16300e+05   -3.52253e+04   -4.52446e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49374e+04   -3.70284e+06    7.23786e+05   -2.97905e+06   -9.18709e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10297e+02   -2.06582e+02    8.94640e+01    4.65804e-06


DD  step 12099999  vol min/aver 0.683  load imb.: force  4.7%  pme mesh/force 0.628
           Step           Time
       12100000    24200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.90178e+03    2.62813e+04    1.82181e+04    1.64867e+03   -4.09727e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11897e+03    1.56222e+05    6.17201e+05   -3.52032e+04   -4.52320e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47831e+04   -3.70012e+06    7.25854e+05   -2.97427e+06   -9.17898e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11183e+02   -2.06323e+02    8.72462e+01    4.59486e-06


DD  step 12104999  vol min/aver 0.681  load imb.: force  2.8%  pme mesh/force 0.607
           Step           Time
       12105000    24210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54080e+03    2.64804e+04    1.79725e+04    1.60973e+03   -4.21367e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23671e+03    1.56958e+05    6.08891e+05   -3.51335e+04   -4.51384e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48171e+04   -3.69868e+06    7.24425e+05   -2.97426e+06   -9.17069e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10571e+02   -2.05507e+02   -6.65317e+01    4.53199e-06


DD  step 12109999  vol min/aver 0.685  load imb.: force  3.8%  pme mesh/force 0.620
           Step           Time
       12110000    24220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31521e+03    2.60699e+04    1.79109e+04    1.62071e+03   -4.12551e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11992e+03    1.56647e+05    6.10793e+05   -3.51865e+04   -4.51480e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50935e+04   -3.69855e+06    7.21117e+05   -2.97743e+06   -9.16179e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09153e+02   -2.06128e+02   -4.41496e+01    4.63626e-06


DD  step 12114999  vol min/aver 0.690  load imb.: force  3.8%  pme mesh/force 0.643
           Step           Time
       12115000    24230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68930e+03    2.66176e+04    1.81939e+04    1.66325e+03   -4.22430e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14214e+03    1.56537e+05    6.13751e+05   -3.51667e+04   -4.51683e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50272e+04   -3.69660e+06    7.23478e+05   -2.97312e+06   -9.15294e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10165e+02   -2.05896e+02    3.74199e+01    4.80885e-06


DD  step 12119999  vol min/aver 0.679  load imb.: force  3.4%  pme mesh/force 0.617
           Step           Time
       12120000    24240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60726e+03    2.63246e+04    1.78918e+04    1.63190e+03   -4.21931e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22187e+03    1.56502e+05    6.12403e+05   -3.52065e+04   -4.51774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50090e+04   -3.69957e+06    7.23718e+05   -2.97586e+06   -9.14515e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10267e+02   -2.06361e+02    3.16322e+01    4.64146e-06


DD  step 12124999  vol min/aver 0.678  load imb.: force  4.6%  pme mesh/force 0.621
           Step           Time
       12125000    24250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47404e+03    2.61616e+04    1.80154e+04    1.64136e+03   -4.17270e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12743e+03    1.56293e+05    6.14378e+05   -3.52077e+04   -4.52222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47357e+04   -3.70278e+06    7.20991e+05   -2.98179e+06   -9.13630e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09099e+02   -2.06376e+02    3.55945e+01    4.51918e-06


DD  step 12129999  vol min/aver 0.694  load imb.: force  5.3%  pme mesh/force 0.639
           Step           Time
       12130000    24260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75014e+03    2.62082e+04    1.80496e+04    1.58317e+03   -4.38609e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01386e+03    1.56616e+05    6.13606e+05   -3.51921e+04   -4.51749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51940e+04   -3.69805e+06    7.22893e+05   -2.97516e+06   -9.12804e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09914e+02   -2.06193e+02    1.67818e+01    4.59201e-06


DD  step 12134999  vol min/aver 0.687  load imb.: force  4.1%  pme mesh/force 0.627
           Step           Time
       12135000    24270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.80256e+03    2.67741e+04    1.81387e+04    1.68709e+03   -4.34004e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16754e+03    1.56170e+05    6.11349e+05   -3.52279e+04   -4.51582e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50241e+04   -3.69827e+06    7.22320e+05   -2.97595e+06   -9.11913e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09669e+02   -2.06612e+02    1.72331e+01    4.61373e-06


DD  step 12139999  vol min/aver 0.641  load imb.: force  4.6%  pme mesh/force 0.613
           Step           Time
       12140000    24280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33408e+03    2.66322e+04    1.80129e+04    1.52103e+03   -4.17537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19360e+03    1.56387e+05    6.17208e+05   -3.52051e+04   -4.52587e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48023e+04   -3.70316e+06    7.24518e+05   -2.97864e+06   -9.11099e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10611e+02   -2.06345e+02    1.02666e+02    4.71396e-06


DD  step 12144999  vol min/aver 0.669  load imb.: force  3.8%  pme mesh/force 0.626
           Step           Time
       12145000    24290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63019e+03    2.68476e+04    1.81298e+04    1.56023e+03   -4.14962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15502e+03    1.56009e+05    6.13199e+05   -3.51976e+04   -4.51723e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48944e+04   -3.69815e+06    7.23024e+05   -2.97513e+06   -9.10250e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09970e+02   -2.06257e+02    2.94540e+01    4.60791e-06


DD  step 12149999  vol min/aver 0.650  load imb.: force  4.0%  pme mesh/force 0.622
           Step           Time
       12150000    24300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55695e+03    2.69597e+04    1.82185e+04    1.46505e+03   -4.33269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00038e+03    1.55957e+05    6.14230e+05   -3.51649e+04   -4.52031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51284e+04   -3.70029e+06    7.24340e+05   -2.97595e+06   -9.09344e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10534e+02   -2.05874e+02    2.31490e+01    4.39279e-06


DD  step 12154999  vol min/aver 0.682  load imb.: force  3.8%  pme mesh/force 0.608
           Step           Time
       12155000    24310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21684e+03    2.65218e+04    1.80186e+04    1.48190e+03   -4.16039e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30267e+03    1.55723e+05    6.12142e+05   -3.51942e+04   -4.51697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51372e+04   -3.69978e+06    7.22095e+05   -2.97769e+06   -9.08562e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09572e+02   -2.06217e+02    3.48779e+01    4.42088e-06


DD  step 12159999  vol min/aver 0.677  load imb.: force  3.5%  pme mesh/force 0.618
           Step           Time
       12160000    24320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45303e+03    2.64336e+04    1.79435e+04    1.61023e+03   -4.20485e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02180e+03    1.56123e+05    6.11581e+05   -3.51591e+04   -4.51916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48569e+04   -3.70250e+06    7.23716e+05   -2.97878e+06   -9.07739e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10267e+02   -2.05806e+02   -7.46749e+01    4.50363e-06


DD  step 12164999  vol min/aver 0.707  load imb.: force  4.5%  pme mesh/force 0.617
           Step           Time
       12165000    24330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41735e+03    2.66752e+04    1.80044e+04    1.65293e+03   -4.19995e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24593e+03    1.56220e+05    6.08826e+05   -3.52004e+04   -4.51626e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46378e+04   -3.70198e+06    7.23119e+05   -2.97886e+06   -9.06799e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10011e+02   -2.06290e+02   -6.16951e+01    4.52097e-06


DD  step 12169999  vol min/aver 0.658  load imb.: force  3.7%  pme mesh/force 0.604
           Step           Time
       12170000    24340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60225e+03    2.66910e+04    1.81156e+04    1.57374e+03   -4.32385e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18518e+03    1.56123e+05    6.11695e+05   -3.51793e+04   -4.51534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46765e+04   -3.69818e+06    7.22910e+05   -2.97527e+06   -9.05994e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09922e+02   -2.06043e+02    1.94735e+01    4.47969e-06


DD  step 12174999  vol min/aver 0.688  load imb.: force  3.2%  pme mesh/force 0.602
           Step           Time
       12175000    24350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59632e+03    2.64430e+04    1.79258e+04    1.56484e+03   -4.20789e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04875e+03    1.56575e+05    6.09875e+05   -3.51797e+04   -4.51997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48227e+04   -3.70451e+06    7.24017e+05   -2.98049e+06   -9.05167e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10396e+02   -2.06048e+02   -1.04687e+02    4.39918e-06


DD  step 12179999  vol min/aver 0.687  load imb.: force  4.2%  pme mesh/force 0.613
           Step           Time
       12180000    24360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61440e+03    2.65836e+04    1.82545e+04    1.72584e+03   -4.13297e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25576e+03    1.55780e+05    6.08902e+05   -3.52004e+04   -4.51436e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50418e+04   -3.69953e+06    7.22544e+05   -2.97699e+06   -9.04243e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09764e+02   -2.06291e+02   -6.66970e+01    4.52117e-06


DD  step 12184999  vol min/aver 0.677  load imb.: force  3.7%  pme mesh/force 0.615
           Step           Time
       12185000    24370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52355e+03    2.63795e+04    1.80615e+04    1.59421e+03   -4.14017e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17051e+03    1.55634e+05    6.16084e+05   -3.51650e+04   -4.52237e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49851e+04   -3.70124e+06    7.22354e+05   -2.97889e+06   -9.03448e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09683e+02   -2.05876e+02    5.34015e+01    4.59028e-06

Writing checkpoint, step 12187700 at Tue Jan 31 21:25:39 2023



DD  step 12189999  vol min/aver 0.696  load imb.: force  4.1%  pme mesh/force 0.617
           Step           Time
       12190000    24380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68446e+03    2.63188e+04    1.80065e+04    1.58014e+03   -4.24246e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15525e+03    1.55753e+05    6.13583e+05   -3.51511e+04   -4.51953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51157e+04   -3.70073e+06    7.23186e+05   -2.97754e+06   -9.02576e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10039e+02   -2.05713e+02   -1.00245e+01    4.60218e-06


DD  step 12194999  vol min/aver 0.673  load imb.: force  3.3%  pme mesh/force 0.621
           Step           Time
       12195000    24390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57692e+03    2.64392e+04    1.79026e+04    1.59263e+03   -4.33735e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03919e+03    1.55955e+05    6.13570e+05   -3.52051e+04   -4.52133e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47623e+04   -3.70303e+06    7.22642e+05   -2.98039e+06   -9.01755e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09806e+02   -2.06345e+02   -1.63776e+01    4.45745e-06


DD  step 12199999  vol min/aver 0.651  load imb.: force  3.9%  pme mesh/force 0.621
           Step           Time
       12200000    24400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61881e+03    2.69523e+04    1.83402e+04    1.55558e+03   -4.16840e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20275e+03    1.55692e+05    6.06807e+05   -3.51638e+04   -4.50869e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47808e+04   -3.69608e+06    7.24088e+05   -2.97199e+06   -9.00868e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10426e+02   -2.05862e+02   -9.21389e+01    4.69094e-06


DD  step 12204999  vol min/aver 0.649  load imb.: force  4.1%  pme mesh/force 0.623
           Step           Time
       12205000    24410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.87689e+03    2.64650e+04    1.82079e+04    1.55264e+03   -4.09978e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91589e+03    1.55814e+05    6.13601e+05   -3.51620e+04   -4.51770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51984e+04   -3.69833e+06    7.23152e+05   -2.97518e+06   -9.00000e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10025e+02   -2.05841e+02    3.01289e+01    4.55836e-06


DD  step 12209999  vol min/aver 0.666  load imb.: force  3.8%  pme mesh/force 0.609
           Step           Time
       12210000    24420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62061e+03    2.67554e+04    1.81993e+04    1.65539e+03   -4.17522e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12958e+03    1.56064e+05    6.12036e+05   -3.51532e+04   -4.51444e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51509e+04   -3.69615e+06    7.23612e+05   -2.97254e+06   -8.99158e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10222e+02   -2.05738e+02    2.94809e+01    4.71542e-06


DD  step 12214999  vol min/aver 0.682  load imb.: force  3.7%  pme mesh/force 0.617
           Step           Time
       12215000    24430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67980e+03    2.66332e+04    1.81722e+04    1.62500e+03   -4.18224e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02629e+03    1.55777e+05    6.14411e+05   -3.51750e+04   -4.52112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49138e+04   -3.70124e+06    7.22964e+05   -2.97827e+06   -8.98270e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09944e+02   -2.05992e+02   -2.81999e+00    4.73316e-06


DD  step 12219999  vol min/aver 0.670  load imb.: force  4.0%  pme mesh/force 0.606
           Step           Time
       12220000    24440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35753e+03    2.67645e+04    1.81223e+04    1.59689e+03   -4.17427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17948e+03    1.55635e+05    6.11715e+05   -3.51641e+04   -4.51730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51050e+04   -3.70016e+06    7.23361e+05   -2.97680e+06   -8.97450e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10115e+02   -2.05866e+02    9.48367e+00    4.67805e-06


DD  step 12224999  vol min/aver 0.675  load imb.: force  4.5%  pme mesh/force 0.626
           Step           Time
       12225000    24450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35335e+03    2.65754e+04    1.82545e+04    1.62798e+03   -4.37232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15378e+03    1.56370e+05    6.13537e+05   -3.51808e+04   -4.52033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47815e+04   -3.70123e+06    7.22666e+05   -2.97856e+06   -8.96583e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09817e+02   -2.06060e+02    1.78369e+01    4.71512e-06


DD  step 12229999  vol min/aver 0.679  load imb.: force  3.8%  pme mesh/force 0.618
           Step           Time
       12230000    24460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66915e+03    2.67737e+04    1.79520e+04    1.52905e+03   -4.28120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17082e+03    1.55603e+05    6.13012e+05   -3.51816e+04   -4.51975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47504e+04   -3.70176e+06    7.23066e+05   -2.97869e+06   -8.95673e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09988e+02   -2.06070e+02    2.21313e-01    4.69025e-06


DD  step 12234999  vol min/aver 0.672  load imb.: force  3.7%  pme mesh/force 0.624
           Step           Time
       12235000    24470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44016e+03    2.63624e+04    1.79417e+04    1.56180e+03   -4.20269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15399e+03    1.55999e+05    6.13995e+05   -3.51729e+04   -4.51985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47353e+04   -3.70104e+06    7.21710e+05   -2.97933e+06   -8.94854e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09407e+02   -2.05968e+02    4.15568e+01    4.64766e-06


DD  step 12239999  vol min/aver 0.678  load imb.: force  3.0%  pme mesh/force 0.625
           Step           Time
       12240000    24480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.84496e+03    2.61284e+04    1.81263e+04    1.67739e+03   -4.18626e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19603e+03    1.56321e+05    6.14735e+05   -3.51958e+04   -4.52149e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50120e+04   -3.70083e+06    7.22336e+05   -2.97849e+06   -8.93956e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09675e+02   -2.06236e+02    3.60127e+00    4.62904e-06


DD  step 12244999  vol min/aver 0.680  load imb.: force  4.2%  pme mesh/force 0.617
           Step           Time
       12245000    24490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56780e+03    2.62384e+04    1.82436e+04    1.58105e+03   -4.15113e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18354e+03    1.56387e+05    6.13588e+05   -3.51671e+04   -4.52088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48733e+04   -3.70154e+06    7.24306e+05   -2.97723e+06   -8.93132e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10520e+02   -2.05900e+02    1.42990e+01    4.61780e-06


DD  step 12249999  vol min/aver 0.655  load imb.: force  3.9%  pme mesh/force 0.624
           Step           Time
       12250000    24500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38549e+03    2.70525e+04    1.79028e+04    1.65481e+03   -4.17627e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17667e+03    1.55867e+05    6.08837e+05   -3.51664e+04   -4.51850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50281e+04   -3.70394e+06    7.23392e+05   -2.98054e+06   -8.92223e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10128e+02   -2.05892e+02   -8.07893e+01    4.64877e-06


DD  step 12254999  vol min/aver 0.667  load imb.: force  4.5%  pme mesh/force 0.629
           Step           Time
       12255000    24510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35950e+03    2.68659e+04    1.84099e+04    1.64134e+03   -4.32878e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26322e+03    1.55397e+05    6.11677e+05   -3.51843e+04   -4.51559e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45732e+04   -3.69892e+06    7.21734e+05   -2.97718e+06   -8.91383e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09417e+02   -2.06102e+02   -1.84373e+01    4.67027e-06


DD  step 12259999  vol min/aver 0.660  load imb.: force  3.4%  pme mesh/force 0.608
           Step           Time
       12260000    24520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40299e+03    2.62046e+04    1.82318e+04    1.53425e+03   -4.24638e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19351e+03    1.56070e+05    6.16332e+05   -3.52221e+04   -4.52115e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46473e+04   -3.70000e+06    7.24995e+05   -2.97501e+06   -8.90549e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10815e+02   -2.06545e+02    1.08036e+02    4.69066e-06


DD  step 12264999  vol min/aver 0.683  load imb.: force  4.0%  pme mesh/force 0.637
           Step           Time
       12265000    24530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63455e+03    2.64313e+04    1.82525e+04    1.61235e+03   -4.18471e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17054e+03    1.55692e+05    6.12957e+05   -3.51599e+04   -4.51746e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46697e+04   -3.69939e+06    7.23957e+05   -2.97543e+06   -8.89668e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10370e+02   -2.05816e+02   -1.14400e+01    4.78028e-06


DD  step 12269999  vol min/aver 0.699  load imb.: force  4.1%  pme mesh/force 0.616
           Step           Time
       12270000    24540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23987e+03    2.63976e+04    1.82245e+04    1.57834e+03   -4.17183e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21191e+03    1.55903e+05    6.09922e+05   -3.51503e+04   -4.51567e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46138e+04   -3.70090e+06    7.22207e+05   -2.97869e+06   -8.88857e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09620e+02   -2.05703e+02   -5.81518e+01    4.66025e-06


DD  step 12274999  vol min/aver 0.684  load imb.: force  3.6%  pme mesh/force 0.608
           Step           Time
       12275000    24550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45148e+03    2.61687e+04    1.81893e+04    1.70361e+03   -4.11609e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20499e+03    1.55784e+05    6.13219e+05   -3.51976e+04   -4.52056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46985e+04   -3.70246e+06    7.23796e+05   -2.97866e+06   -8.87994e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10301e+02   -2.06257e+02    1.31457e+01    4.54870e-06


DD  step 12279999  vol min/aver 0.710  load imb.: force  3.5%  pme mesh/force 0.607
           Step           Time
       12280000    24560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40777e+03    2.68332e+04    1.81232e+04    1.62991e+03   -4.20542e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13345e+03    1.55698e+05    6.13797e+05   -3.51532e+04   -4.51996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50822e+04   -3.70061e+06    7.23035e+05   -2.97758e+06   -8.87088e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09975e+02   -2.05738e+02    1.59693e+01    4.60517e-06


DD  step 12284999  vol min/aver 0.680  load imb.: force  4.1%  pme mesh/force 0.615
           Step           Time
       12285000    24570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46741e+03    2.61054e+04    1.81238e+04    1.55046e+03   -4.23947e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13789e+03    1.56533e+05    6.11950e+05   -3.51812e+04   -4.51675e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48005e+04   -3.69951e+06    7.24257e+05   -2.97525e+06   -8.86329e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10499e+02   -2.06065e+02   -1.61132e+01    4.65090e-06


DD  step 12289999  vol min/aver 0.694  load imb.: force  3.6%  pme mesh/force 0.616
           Step           Time
       12290000    24580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59965e+03    2.63092e+04    1.80856e+04    1.56847e+03   -4.29717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19688e+03    1.56002e+05    6.13890e+05   -3.52554e+04   -4.51823e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49580e+04   -3.69918e+06    7.22186e+05   -2.97699e+06   -8.85433e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09611e+02   -2.06934e+02    9.45672e+01    4.69949e-06


DD  step 12294999  vol min/aver 0.669  load imb.: force  4.0%  pme mesh/force 0.657
           Step           Time
       12295000    24590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61151e+03    2.66122e+04    1.82874e+04    1.64311e+03   -4.29690e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00385e+03    1.55690e+05    6.15548e+05   -3.52217e+04   -4.52366e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47693e+04   -3.70302e+06    7.21175e+05   -2.98184e+06   -8.84622e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09177e+02   -2.06539e+02    4.43627e+01    4.64973e-06


DD  step 12299999  vol min/aver 0.673  load imb.: force  3.7%  pme mesh/force 0.616
           Step           Time
       12300000    24600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47512e+03    2.65685e+04    1.82103e+04    1.63365e+03   -4.28002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15342e+03    1.56090e+05    6.13064e+05   -3.52131e+04   -4.51897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49273e+04   -3.70034e+06    7.22300e+05   -2.97804e+06   -8.83782e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09660e+02   -2.06439e+02    4.12683e+01    4.71464e-06


DD  step 12304999  vol min/aver 0.669  load imb.: force  4.1%  pme mesh/force 0.617
           Step           Time
       12305000    24610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44714e+03    2.63771e+04    1.79957e+04    1.57335e+03   -4.30749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19497e+03    1.55918e+05    6.14115e+05   -3.51576e+04   -4.52001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48560e+04   -3.70100e+06    7.22786e+05   -2.97821e+06   -8.82956e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09868e+02   -2.05789e+02    1.59710e+01    4.60156e-06


DD  step 12309999  vol min/aver 0.689  load imb.: force  3.7%  pme mesh/force 0.618
           Step           Time
       12310000    24620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63366e+03    2.68560e+04    1.81924e+04    1.57176e+03   -4.28201e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04436e+03    1.55865e+05    6.14150e+05   -3.52245e+04   -4.51710e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47561e+04   -3.69754e+06    7.21695e+05   -2.97584e+06   -8.82023e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09400e+02   -2.06572e+02    7.27883e+01    4.75745e-06


DD  step 12314999  vol min/aver 0.688  load imb.: force  4.0%  pme mesh/force 0.581
           Step           Time
       12315000    24630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61457e+03    2.67686e+04    1.82605e+04    1.58249e+03   -4.35085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08860e+03    1.56320e+05    6.11832e+05   -3.51356e+04   -4.51653e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52328e+04   -3.69832e+06    7.22845e+05   -2.97547e+06   -8.81140e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09894e+02   -2.05532e+02   -2.03026e+01    4.64131e-06


DD  step 12319999  vol min/aver 0.662  load imb.: force  4.3%  pme mesh/force 0.635
           Step           Time
       12320000    24640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71836e+03    2.70082e+04    1.82837e+04    1.62592e+03   -4.21332e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10802e+03    1.55614e+05    6.12611e+05   -3.51394e+04   -4.51857e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46319e+04   -3.70032e+06    7.24725e+05   -2.97560e+06   -8.80332e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10699e+02   -2.05576e+02   -9.93954e+00    4.77452e-06


DD  step 12324999  vol min/aver 0.707  load imb.: force  4.5%  pme mesh/force 0.601
           Step           Time
       12325000    24650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71292e+03    2.63498e+04    1.80813e+04    1.68748e+03   -4.31356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14621e+03    1.55997e+05    6.12759e+05   -3.52473e+04   -4.51862e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49340e+04   -3.70051e+06    7.24691e+05   -2.97582e+06   -8.79479e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10685e+02   -2.06839e+02    4.89095e+01    4.56973e-06


DD  step 12329999  vol min/aver 0.695  load imb.: force  3.5%  pme mesh/force 0.606
           Step           Time
       12330000    24660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39993e+03    2.64978e+04    1.82969e+04    1.64747e+03   -4.31340e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19633e+03    1.56362e+05    6.07263e+05   -3.51948e+04   -4.51347e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47083e+04   -3.70060e+06    7.22896e+05   -2.97771e+06   -8.78631e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09915e+02   -2.06224e+02   -8.25272e+01    4.67253e-06


DD  step 12334999  vol min/aver 0.687  load imb.: force  7.4%  pme mesh/force 0.658
           Step           Time
       12335000    24670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72334e+03    2.67415e+04    1.83237e+04    1.65699e+03   -4.38848e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15609e+03    1.56248e+05    6.13564e+05   -3.51504e+04   -4.51728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52948e+04   -3.69711e+06    7.22399e+05   -2.97471e+06   -8.77778e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09702e+02   -2.05705e+02    3.82347e+01    4.87163e-06


DD  step 12339999  vol min/aver 0.686  load imb.: force  3.7%  pme mesh/force 0.609
           Step           Time
       12340000    24680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.97468e+03    2.67995e+04    1.82114e+04    1.55653e+03   -4.25420e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07782e+03    1.56151e+05    6.12730e+05   -3.51747e+04   -4.51649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48149e+04   -3.69761e+06    7.25361e+05   -2.97224e+06   -8.76930e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10972e+02   -2.05989e+02    9.24072e+00    4.67482e-06


DD  step 12344999  vol min/aver 0.712  load imb.: force  6.3%  pme mesh/force 0.656
           Step           Time
       12345000    24690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35516e+03    2.62980e+04    1.80906e+04    1.61698e+03   -4.30572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16884e+03    1.56064e+05    6.14325e+05   -3.52231e+04   -4.52558e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47844e+04   -3.70640e+06    7.21805e+05   -2.98460e+06   -8.76068e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09448e+02   -2.06556e+02    4.00576e+01    4.56625e-06


DD  step 12349999  vol min/aver 0.700  load imb.: force  3.5%  pme mesh/force 0.618
           Step           Time
       12350000    24700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61615e+03    2.65814e+04    1.81612e+04    1.51571e+03   -4.18986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07248e+03    1.56127e+05    6.09030e+05   -3.51353e+04   -4.51330e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48849e+04   -3.69863e+06    7.23781e+05   -2.97485e+06   -8.75242e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10295e+02   -2.05529e+02   -5.51849e+01    4.54064e-06


DD  step 12354999  vol min/aver 0.674  load imb.: force  5.3%  pme mesh/force 0.660
           Step           Time
       12355000    24710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69560e+03    2.70199e+04    1.83525e+04    1.56115e+03   -4.17808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16122e+03    1.55592e+05    6.11477e+05   -3.51421e+04   -4.51383e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51513e+04   -3.69614e+06    7.24418e+05   -2.97172e+06   -8.74348e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10568e+02   -2.05609e+02   -4.31236e+01    4.64207e-06


DD  step 12359999  vol min/aver 0.689  load imb.: force  3.7%  pme mesh/force 0.613
           Step           Time
       12360000    24720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70773e+03    2.65392e+04    1.83603e+04    1.66545e+03   -4.28741e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23391e+03    1.56319e+05    6.11711e+05   -3.51959e+04   -4.51473e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50634e+04   -3.69662e+06    7.24561e+05   -2.97205e+06   -8.73529e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10629e+02   -2.06238e+02    8.70667e-01    4.65762e-06


DD  step 12364999  vol min/aver 0.689  load imb.: force  5.2%  pme mesh/force 0.649
           Step           Time
       12365000    24730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58300e+03    2.67374e+04    1.83577e+04    1.62194e+03   -4.22678e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17268e+03    1.56260e+05    6.10401e+05   -3.51598e+04   -4.51735e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50527e+04   -3.70055e+06    7.24735e+05   -2.97582e+06   -8.72661e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10704e+02   -2.05815e+02   -1.65208e+01    4.66416e-06


DD  step 12369999  vol min/aver 0.692  load imb.: force  4.3%  pme mesh/force 0.626
           Step           Time
       12370000    24740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55447e+03    2.65227e+04    1.83003e+04    1.48922e+03   -4.17912e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14503e+03    1.56021e+05    6.11294e+05   -3.52200e+04   -4.51853e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49909e+04   -3.70161e+06    7.22535e+05   -2.97908e+06   -8.71799e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09760e+02   -2.06519e+02   -2.61169e+01    4.75620e-06


DD  step 12374999  vol min/aver 0.672  load imb.: force  3.6%  pme mesh/force 0.599
           Step           Time
       12375000    24750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68522e+03    2.64830e+04    1.82024e+04    1.63144e+03   -4.11852e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20784e+03    1.55763e+05    6.06485e+05   -3.51493e+04   -4.51079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49456e+04   -3.69865e+06    7.23946e+05   -2.97471e+06   -8.70956e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10365e+02   -2.05692e+02   -1.27085e+02    4.75842e-06


DD  step 12379999  vol min/aver 0.672  load imb.: force  3.2%  pme mesh/force 0.616
           Step           Time
       12380000    24760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76328e+03    2.68601e+04    1.83967e+04    1.66552e+03   -4.21165e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28561e+03    1.56176e+05    6.12519e+05   -3.51788e+04   -4.51761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48726e+04   -3.69846e+06    7.24280e+05   -2.97418e+06   -8.70076e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10509e+02   -2.06037e+02    1.01253e+01    4.70046e-06


DD  step 12384999  vol min/aver 0.681  load imb.: force  4.0%  pme mesh/force 0.611
           Step           Time
       12385000    24770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64831e+03    2.67502e+04    1.83166e+04    1.59539e+03   -4.28498e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04958e+03    1.55581e+05    6.09346e+05   -3.51454e+04   -4.51391e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49073e+04   -3.69914e+06    7.21216e+05   -2.97793e+06   -8.69264e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09195e+02   -2.05646e+02   -8.23718e+01    4.59610e-06


DD  step 12389999  vol min/aver 0.695  load imb.: force  3.4%  pme mesh/force 0.613
           Step           Time
       12390000    24780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66559e+03    2.64461e+04    1.82706e+04    1.52946e+03   -4.23375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18492e+03    1.55891e+05    6.14872e+05   -3.51438e+04   -4.51936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51196e+04   -3.69875e+06    7.23406e+05   -2.97535e+06   -8.68428e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10134e+02   -2.05627e+02    5.91594e+01    4.76350e-06


DD  step 12394999  vol min/aver 0.674  load imb.: force  3.3%  pme mesh/force 0.610
           Step           Time
       12395000    24790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40548e+03    2.63478e+04    1.83076e+04    1.55941e+03   -4.30468e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22278e+03    1.56236e+05    6.12753e+05   -3.52262e+04   -4.51818e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46690e+04   -3.70021e+06    7.21755e+05   -2.97846e+06   -8.67553e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09426e+02   -2.06592e+02    8.70066e+01    4.62255e-06


DD  step 12399999  vol min/aver 0.658  load imb.: force  3.1%  pme mesh/force 0.609
           Step           Time
       12400000    24800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.81545e+03    2.63744e+04    1.83780e+04    1.56373e+03   -4.14865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19309e+03    1.56025e+05    6.09958e+05   -3.51533e+04   -4.51474e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47074e+04   -3.69902e+06    7.22916e+05   -2.97611e+06   -8.66703e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09924e+02   -2.05739e+02   -5.95082e+01    4.71876e-06


DD  step 12404999  vol min/aver 0.712  load imb.: force  4.0%  pme mesh/force 0.623
           Step           Time
       12405000    24810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67293e+03    2.66828e+04    1.80757e+04    1.71661e+03   -4.26720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18783e+03    1.55623e+05    6.15625e+05   -3.51767e+04   -4.51760e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51806e+04   -3.69627e+06    7.24460e+05   -2.97181e+06   -8.65836e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10586e+02   -2.06013e+02    9.66977e+01    4.79779e-06


DD  step 12409999  vol min/aver 0.659  load imb.: force  3.8%  pme mesh/force 0.629
           Step           Time
       12410000    24820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21678e+03    2.62363e+04    1.82715e+04    1.55981e+03   -4.18855e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21424e+03    1.56204e+05    6.16236e+05   -3.51893e+04   -4.52490e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49329e+04   -3.70340e+06    7.21377e+05   -2.98203e+06   -8.64951e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09264e+02   -2.06160e+02    7.08081e+01    4.43583e-06


DD  step 12414999  vol min/aver 0.666  load imb.: force  3.5%  pme mesh/force 0.619
           Step           Time
       12415000    24830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61706e+03    2.65353e+04    1.80080e+04    1.58172e+03   -4.21980e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11150e+03    1.56183e+05    6.10842e+05   -3.51786e+04   -4.51603e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48340e+04   -3.69972e+06    7.23869e+05   -2.97585e+06   -8.64123e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10332e+02   -2.06034e+02   -4.77122e+01    4.51024e-06


DD  step 12419999  vol min/aver 0.659  load imb.: force  3.7%  pme mesh/force 0.601
           Step           Time
       12420000    24840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70265e+03    2.60936e+04    1.82166e+04    1.63654e+03   -4.25751e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06777e+03    1.55733e+05    6.12196e+05   -3.52081e+04   -4.52152e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47092e+04   -3.70463e+06    7.22925e+05   -2.98171e+06   -8.63301e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09928e+02   -2.06381e+02   -4.32089e+01    4.63676e-06


DD  step 12424999  vol min/aver 0.674  load imb.: force  3.2%  pme mesh/force 0.613
           Step           Time
       12425000    24850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33451e+03    2.65281e+04    1.83416e+04    1.58487e+03   -4.29692e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25203e+03    1.56336e+05    6.13408e+05   -3.52191e+04   -4.51899e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47996e+04   -3.69993e+06    7.20276e+05   -2.97965e+06   -8.62444e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08792e+02   -2.06510e+02    5.12786e+01    4.61572e-06

Writing checkpoint, step 12428000 at Tue Jan 31 21:40:39 2023



DD  step 12429999  vol min/aver 0.688  load imb.: force  4.4%  pme mesh/force 0.621
           Step           Time
       12430000    24860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.87974e+03    2.64658e+04    1.82311e+04    1.65456e+03   -4.22729e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16878e+03    1.55975e+05    6.14831e+05   -3.51930e+04   -4.51832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49831e+04   -3.69755e+06    7.23360e+05   -2.97419e+06   -8.61574e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10114e+02   -2.06203e+02    6.89200e+01    4.58678e-06


DD  step 12434999  vol min/aver 0.683  load imb.: force  4.4%  pme mesh/force 0.602
           Step           Time
       12435000    24870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41512e+03    2.71611e+04    1.83383e+04    1.56474e+03   -4.36452e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19671e+03    1.55892e+05    6.09112e+05   -3.52220e+04   -4.51143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49865e+04   -3.69635e+06    7.26029e+05   -2.97032e+06   -8.60713e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11258e+02   -2.06543e+02    1.52593e+01    4.68984e-06


DD  step 12439999  vol min/aver 0.692  load imb.: force  3.8%  pme mesh/force 0.627
           Step           Time
       12440000    24880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47731e+03    2.66589e+04    1.81164e+04    1.63649e+03   -4.25563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21225e+03    1.55969e+05    6.14422e+05   -3.51925e+04   -4.52231e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47729e+04   -3.70250e+06    7.22679e+05   -2.97982e+06   -8.59842e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09822e+02   -2.06198e+02    4.16731e+01    4.49699e-06


DD  step 12444999  vol min/aver 0.702  load imb.: force  4.0%  pme mesh/force 0.604
           Step           Time
       12445000    24890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31173e+03    2.63545e+04    1.83328e+04    1.61690e+03   -4.16857e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27014e+03    1.56530e+05    6.10449e+05   -3.51824e+04   -4.51398e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51933e+04   -3.69728e+06    7.21663e+05   -2.97561e+06   -8.59023e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09387e+02   -2.06080e+02   -1.57149e+00    4.64977e-06


DD  step 12449999  vol min/aver 0.684  load imb.: force  3.8%  pme mesh/force 0.616
           Step           Time
       12450000    24900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51954e+03    2.64359e+04    1.82168e+04    1.71030e+03   -4.31696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27572e+03    1.56583e+05    6.12637e+05   -3.52084e+04   -4.52032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49921e+04   -3.70147e+06    7.23260e+05   -2.97821e+06   -8.58162e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10071e+02   -2.06384e+02    1.75209e+01    4.76092e-06


DD  step 12454999  vol min/aver 0.662  load imb.: force  3.9%  pme mesh/force 0.605
           Step           Time
       12455000    24910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52342e+03    2.64138e+04    1.83202e+04    1.56160e+03   -4.27999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11192e+03    1.56165e+05    6.10180e+05   -3.51733e+04   -4.51709e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47928e+04   -3.70147e+06    7.22479e+05   -2.97899e+06   -8.57361e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09737e+02   -2.05973e+02   -8.11369e+01    4.48888e-06


DD  step 12459999  vol min/aver 0.665  load imb.: force  5.7%  pme mesh/force 0.643
           Step           Time
       12460000    24920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.88260e+03    2.65684e+04    1.79849e+04    1.52937e+03   -4.22084e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06187e+03    1.56065e+05    6.14883e+05   -3.52009e+04   -4.52065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49856e+04   -3.70011e+06    7.20585e+05   -2.97953e+06   -8.56449e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08924e+02   -2.06296e+02    4.30867e+01    4.56642e-06


DD  step 12464999  vol min/aver 0.682  load imb.: force  4.0%  pme mesh/force 0.622
           Step           Time
       12465000    24930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.80744e+03    2.65846e+04    1.80242e+04    1.66187e+03   -4.09319e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18457e+03    1.56256e+05    6.10669e+05   -3.51890e+04   -4.51456e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46695e+04   -3.69799e+06    7.23652e+05   -2.97434e+06   -8.55630e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10239e+02   -2.06156e+02   -4.40296e+01    4.60432e-06


DD  step 12469999  vol min/aver 0.698  load imb.: force  4.7%  pme mesh/force 0.617
           Step           Time
       12470000    24940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49780e+03    2.66768e+04    1.81016e+04    1.60386e+03   -4.21429e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28420e+03    1.55634e+05    6.11586e+05   -3.51624e+04   -4.51496e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48101e+04   -3.69814e+06    7.22562e+05   -2.97558e+06   -8.54785e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09772e+02   -2.05845e+02    1.13429e+01    4.62133e-06


DD  step 12474999  vol min/aver 0.684  load imb.: force  3.8%  pme mesh/force 0.622
           Step           Time
       12475000    24950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63905e+03    2.72294e+04    1.83508e+04    1.57075e+03   -4.34670e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10760e+03    1.55784e+05    6.12960e+05   -3.51395e+04   -4.51390e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47912e+04   -3.69495e+06    7.24135e+05   -2.97082e+06   -8.53893e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10446e+02   -2.05578e+02    4.59104e+01    4.63554e-06


DD  step 12479999  vol min/aver 0.649  load imb.: force  4.3%  pme mesh/force 0.616
           Step           Time
       12480000    24960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63100e+03    2.64682e+04    1.80941e+04    1.66433e+03   -4.26966e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20230e+03    1.55568e+05    6.14483e+05   -3.52307e+04   -4.52050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51050e+04   -3.70078e+06    7.22398e+05   -2.97838e+06   -8.53046e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09702e+02   -2.06645e+02    7.36890e+01    4.58018e-06


DD  step 12484999  vol min/aver 0.696  load imb.: force  3.3%  pme mesh/force 0.619
           Step           Time
       12485000    24970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42640e+03    2.63085e+04    1.82637e+04    1.58765e+03   -4.23662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24482e+03    1.55733e+05    6.08986e+05   -3.51534e+04   -4.51262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48814e+04   -3.69858e+06    7.22187e+05   -2.97640e+06   -8.52269e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09611e+02   -2.05740e+02   -2.55873e+01    4.60688e-06


DD  step 12489999  vol min/aver 0.690  load imb.: force  3.4%  pme mesh/force 0.624
           Step           Time
       12490000    24980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66435e+03    2.64810e+04    1.81331e+04    1.63413e+03   -4.33655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21640e+03    1.55585e+05    6.14422e+05   -3.51380e+04   -4.52211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47626e+04   -3.70269e+06    7.23049e+05   -2.97964e+06   -8.51395e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09981e+02   -2.05561e+02    3.39191e+01    4.60002e-06


DD  step 12494999  vol min/aver 0.670  load imb.: force  2.9%  pme mesh/force 0.611
           Step           Time
       12495000    24990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46911e+03    2.63786e+04    1.82741e+04    1.62468e+03   -4.22922e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.44223e+03    1.56155e+05    6.14949e+05   -3.52278e+04   -4.52031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48590e+04   -3.69962e+06    7.23119e+05   -2.97650e+06   -8.50483e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10011e+02   -2.06611e+02    1.28081e+02    4.72604e-06


DD  step 12499999  vol min/aver 0.671  load imb.: force  3.3%  pme mesh/force 0.611
           Step           Time
       12500000    25000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44806e+03    2.66475e+04    1.79057e+04    1.58770e+03   -4.40993e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11293e+03    1.56161e+05    6.11208e+05   -3.50894e+04   -4.51641e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48757e+04   -3.69997e+06    7.23683e+05   -2.97628e+06   -8.49678e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10253e+02   -2.04993e+02   -6.83060e+01    4.57133e-06


DD  step 12504999  vol min/aver 0.712  load imb.: force  4.2%  pme mesh/force 0.613
           Step           Time
       12505000    25010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51337e+03    2.65382e+04    1.83516e+04    1.63794e+03   -4.29733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.31116e+03    1.56245e+05    6.12714e+05   -3.51974e+04   -4.51900e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48079e+04   -3.70038e+06    7.23829e+05   -2.97655e+06   -8.48818e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10315e+02   -2.06256e+02    2.19373e+00    4.62766e-06


DD  step 12509999  vol min/aver 0.660  load imb.: force  4.0%  pme mesh/force 0.622
           Step           Time
       12510000    25020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59379e+03    2.66264e+04    1.79971e+04    1.61548e+03   -4.22968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14594e+03    1.55949e+05    6.09083e+05   -3.51496e+04   -4.51153e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46739e+04   -3.69722e+06    7.23562e+05   -2.97366e+06   -8.47974e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10201e+02   -2.05696e+02   -5.61676e+01    4.61174e-06


DD  step 12514999  vol min/aver 0.670  load imb.: force  3.8%  pme mesh/force 0.603
           Step           Time
       12515000    25030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52043e+03    2.70722e+04    1.81090e+04    1.60813e+03   -4.39056e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14263e+03    1.55854e+05    6.10908e+05   -3.51461e+04   -4.51567e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48613e+04   -3.69913e+06    7.21758e+05   -2.97738e+06   -8.47110e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09428e+02   -2.05655e+02   -4.91883e+01    4.55071e-06


DD  step 12519999  vol min/aver 0.672  load imb.: force  3.7%  pme mesh/force 0.607
           Step           Time
       12520000    25040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40076e+03    2.63538e+04    1.80942e+04    1.63855e+03   -4.23459e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21095e+03    1.56030e+05    6.10861e+05   -3.51890e+04   -4.51722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48221e+04   -3.70123e+06    7.25801e+05   -2.97543e+06   -8.46310e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11161e+02   -2.06157e+02    2.24431e+01    4.55311e-06


DD  step 12524999  vol min/aver 0.693  load imb.: force  3.9%  pme mesh/force 0.616
           Step           Time
       12525000    25050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60387e+03    2.63092e+04    1.82662e+04    1.53774e+03   -4.29289e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27461e+03    1.55925e+05    6.12019e+05   -3.51735e+04   -4.51337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48938e+04   -3.69601e+06    7.20768e+05   -2.97524e+06   -8.45399e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09003e+02   -2.05975e+02    1.17184e+01    4.55895e-06


DD  step 12529999  vol min/aver 0.679  load imb.: force  3.7%  pme mesh/force 0.630
           Step           Time
       12530000    25060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35917e+03    2.70802e+04    1.82343e+04    1.64976e+03   -4.17752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14982e+03    1.55696e+05    6.11685e+05   -3.52141e+04   -4.52070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47362e+04   -3.70350e+06    7.23162e+05   -2.98033e+06   -8.44575e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10030e+02   -2.06450e+02   -2.24126e+01    4.62210e-06


DD  step 12534999  vol min/aver 0.662  load imb.: force  3.5%  pme mesh/force 0.613
           Step           Time
       12535000    25070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69848e+03    2.66118e+04    1.81288e+04    1.54983e+03   -4.17091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16168e+03    1.55812e+05    6.10523e+05   -3.51802e+04   -4.51608e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49572e+04   -3.69998e+06    7.22996e+05   -2.97699e+06   -8.43724e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09958e+02   -2.06054e+02   -2.47939e+01    4.62096e-06


DD  step 12539999  vol min/aver 0.652  load imb.: force  4.5%  pme mesh/force 0.629
           Step           Time
       12540000    25080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56922e+03    2.68436e+04    1.81702e+04    1.65119e+03   -4.32237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19348e+03    1.55651e+05    6.12745e+05   -3.51960e+04   -4.51922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48554e+04   -3.70105e+06    7.21345e+05   -2.97971e+06   -8.42870e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09250e+02   -2.06238e+02   -4.09052e+00    4.73343e-06


DD  step 12544999  vol min/aver 0.651  load imb.: force  3.6%  pme mesh/force 0.607
           Step           Time
       12545000    25090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36770e+03    2.62691e+04    1.80161e+04    1.64689e+03   -4.17528e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16006e+03    1.55849e+05    6.14867e+05   -3.51650e+04   -4.52214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49278e+04   -3.70237e+06    7.20684e+05   -2.98169e+06   -8.42035e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08967e+02   -2.05876e+02    4.04309e+01    4.66862e-06


DD  step 12549999  vol min/aver 0.654  load imb.: force  3.9%  pme mesh/force 0.612
           Step           Time
       12550000    25100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45919e+03    2.63011e+04    1.80624e+04    1.70270e+03   -4.37446e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18989e+03    1.56314e+05    6.16325e+05   -3.52602e+04   -4.52621e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46408e+04   -3.70485e+06    7.23451e+05   -2.98140e+06   -8.41150e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10153e+02   -2.06990e+02    6.31642e+01    4.62757e-06


DD  step 12554999  vol min/aver 0.710  load imb.: force  3.7%  pme mesh/force 0.611
           Step           Time
       12555000    25110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60438e+03    2.70472e+04    1.83133e+04    1.61107e+03   -4.24650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10801e+03    1.56475e+05    6.10292e+05   -3.51822e+04   -4.51541e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51562e+04   -3.69823e+06    7.23862e+05   -2.97437e+06   -8.40250e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10329e+02   -2.06077e+02   -4.29817e+01    4.59251e-06


DD  step 12559999  vol min/aver 0.655  load imb.: force  4.2%  pme mesh/force 0.632
           Step           Time
       12560000    25120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65571e+03    2.62555e+04    1.84182e+04    1.61943e+03   -4.38284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13441e+03    1.56087e+05    6.16793e+05   -3.52122e+04   -4.52345e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47569e+04   -3.70133e+06    7.22794e+05   -2.97853e+06   -8.39422e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09872e+02   -2.06429e+02    8.78262e+01    4.70073e-06


DD  step 12564999  vol min/aver 0.672  load imb.: force  4.0%  pme mesh/force 0.640
           Step           Time
       12565000    25130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68975e+03    2.68997e+04    1.82080e+04    1.58154e+03   -4.36785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15860e+03    1.55745e+05    6.12455e+05   -3.51669e+04   -4.51859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48818e+04   -3.70051e+06    7.22028e+05   -2.97848e+06   -8.38590e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09543e+02   -2.05899e+02   -4.75548e+00    4.67803e-06


DD  step 12569999  vol min/aver 0.690  load imb.: force  3.7%  pme mesh/force 0.617
           Step           Time
       12570000    25140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61926e+03    2.64955e+04    1.82089e+04    1.59932e+03   -4.18800e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16428e+03    1.56322e+05    6.13016e+05   -3.51828e+04   -4.51888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48759e+04   -3.69996e+06    7.24458e+05   -2.97550e+06   -8.37757e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10585e+02   -2.06083e+02    4.52718e+01    4.80742e-06


DD  step 12574999  vol min/aver 0.677  load imb.: force  3.1%  pme mesh/force 0.619
           Step           Time
       12575000    25150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66449e+03    2.67357e+04    1.81750e+04    1.70550e+03   -4.25371e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15781e+03    1.56834e+05    6.10630e+05   -3.51026e+04   -4.51436e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52335e+04   -3.69658e+06    7.23942e+05   -2.97264e+06   -8.36869e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10364e+02   -2.05147e+02   -2.05370e+01    4.68710e-06


DD  step 12579999  vol min/aver 0.704  load imb.: force  5.1%  pme mesh/force 0.613
           Step           Time
       12580000    25160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46173e+03    2.66019e+04    1.81763e+04    1.57775e+03   -4.29087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22018e+03    1.56037e+05    6.10394e+05   -3.51223e+04   -4.51357e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50280e+04   -3.69749e+06    7.20804e+05   -2.97668e+06   -8.36072e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09019e+02   -2.05377e+02   -5.21227e+01    4.62775e-06


DD  step 12584999  vol min/aver 0.671  load imb.: force  4.5%  pme mesh/force 0.630
           Step           Time
       12585000    25170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56979e+03    2.67000e+04    1.81254e+04    1.52168e+03   -4.41797e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15628e+03    1.55587e+05    6.11997e+05   -3.51617e+04   -4.51624e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50389e+04   -3.69912e+06    7.22512e+05   -2.97661e+06   -8.35175e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09751e+02   -2.05837e+02   -1.19285e+01    4.72912e-06


DD  step 12589999  vol min/aver 0.684  load imb.: force  3.5%  pme mesh/force 0.602
           Step           Time
       12590000    25180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40092e+03    2.64693e+04    1.79704e+04    1.55118e+03   -4.15455e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20859e+03    1.56293e+05    6.13000e+05   -3.51765e+04   -4.52030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47828e+04   -3.70196e+06    7.22583e+05   -2.97938e+06   -8.34313e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09781e+02   -2.06011e+02   -3.91968e-01    4.62207e-06


DD  step 12594999  vol min/aver 0.656  load imb.: force  3.3%  pme mesh/force 0.616
           Step           Time
       12595000    25190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32723e+03    2.65939e+04    1.79369e+04    1.60378e+03   -4.19501e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.32537e+03    1.56280e+05    6.14318e+05   -3.52610e+04   -4.52338e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49291e+04   -3.70353e+06    7.23638e+05   -2.97989e+06   -8.33447e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10233e+02   -2.07000e+02    9.02951e+01    4.71975e-06


DD  step 12599999  vol min/aver 0.657  load imb.: force  4.6%  pme mesh/force 0.641
           Step           Time
       12600000    25200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54710e+03    2.64509e+04    1.83101e+04    1.65856e+03   -4.30345e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14975e+03    1.56109e+05    6.12191e+05   -3.52009e+04   -4.51627e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50944e+04   -3.69826e+06    7.24285e+05   -2.97397e+06   -8.32664e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10511e+02   -2.06295e+02    1.95004e+01    4.76387e-06


DD  step 12604999  vol min/aver 0.641  load imb.: force  4.0%  pme mesh/force 0.612
           Step           Time
       12605000    25210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57152e+03    2.64003e+04    1.81735e+04    1.64974e+03   -4.20080e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.33727e+03    1.56201e+05    6.13345e+05   -3.51482e+04   -4.52207e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51335e+04   -3.70261e+06    7.21317e+05   -2.98129e+06   -8.31694e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09238e+02   -2.05680e+02    1.62462e+01    4.57230e-06


DD  step 12609999  vol min/aver 0.670  load imb.: force  3.3%  pme mesh/force 0.605
           Step           Time
       12610000    25220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56219e+03    2.67375e+04    1.81939e+04    1.50782e+03   -4.26314e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17567e+03    1.55859e+05    6.12281e+05   -3.52088e+04   -4.51627e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49480e+04   -3.69847e+06    7.24631e+05   -2.97384e+06   -8.30892e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10659e+02   -2.06389e+02    4.63115e+01    4.67826e-06


DD  step 12614999  vol min/aver 0.675  load imb.: force  4.7%  pme mesh/force 0.635
           Step           Time
       12615000    25230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42941e+03    2.64321e+04    1.81982e+04    1.70267e+03   -4.17406e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05855e+03    1.56054e+05    6.13354e+05   -3.51309e+04   -4.51672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49401e+04   -3.69786e+06    7.24870e+05   -2.97299e+06   -8.30080e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10762e+02   -2.05477e+02    5.36713e+00    4.67189e-06


DD  step 12619999  vol min/aver 0.634  load imb.: force  2.8%  pme mesh/force 0.609
           Step           Time
       12620000    25240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55224e+03    2.64520e+04    1.81457e+04    1.59256e+03   -4.16515e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21615e+03    1.56098e+05    6.10803e+05   -3.52232e+04   -4.51679e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49891e+04   -3.70033e+06    7.21866e+05   -2.97846e+06   -8.29189e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09474e+02   -2.06558e+02   -1.87104e+01    4.54251e-06


DD  step 12624999  vol min/aver 0.644  load imb.: force  4.1%  pme mesh/force 0.625
           Step           Time
       12625000    25250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73343e+03    2.73316e+04    1.82605e+04    1.59102e+03   -4.26632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08946e+03    1.56060e+05    6.09751e+05   -3.51764e+04   -4.51738e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45838e+04   -3.70143e+06    7.24886e+05   -2.97654e+06   -8.28280e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10769e+02   -2.06010e+02   -5.57554e+01    4.68443e-06


DD  step 12629999  vol min/aver 0.654  load imb.: force  6.9%  pme mesh/force 0.709
           Step           Time
       12630000    25260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.89429e+03    2.65403e+04    1.82017e+04    1.51912e+03   -4.37718e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09756e+03    1.56657e+05    6.09728e+05   -3.51614e+04   -4.51342e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47367e+04   -3.69758e+06    7.24813e+05   -2.97277e+06   -8.27537e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10737e+02   -2.05834e+02   -5.15338e+01    4.65264e-06


DD  step 12634999  vol min/aver 0.654  load imb.: force  4.3%  pme mesh/force 0.615
           Step           Time
       12635000    25270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71441e+03    2.65660e+04    1.82801e+04    1.67569e+03   -4.38034e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08123e+03    1.56208e+05    6.12787e+05   -3.51501e+04   -4.51786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47801e+04   -3.69930e+06    7.23793e+05   -2.97551e+06   -8.26748e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10300e+02   -2.05701e+02   -1.45554e+00    4.70789e-06


DD  step 12639999  vol min/aver 0.628  load imb.: force  4.9%  pme mesh/force 0.640
           Step           Time
       12640000    25280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53506e+03    2.64335e+04    1.81615e+04    1.63775e+03   -4.35601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07497e+03    1.56389e+05    6.10952e+05   -3.51813e+04   -4.51727e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49066e+04   -3.70072e+06    7.21780e+05   -2.97894e+06   -8.25886e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09437e+02   -2.06067e+02   -3.04224e+01    4.52024e-06


DD  step 12644999  vol min/aver 0.658  load imb.: force  3.3%  pme mesh/force 0.601
           Step           Time
       12645000    25290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77283e+03    2.70146e+04    1.80490e+04    1.59682e+03   -4.10474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18540e+03    1.55293e+05    6.11804e+05   -3.51448e+04   -4.51703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49667e+04   -3.69959e+06    7.22630e+05   -2.97696e+06   -8.24919e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09801e+02   -2.05640e+02   -4.26971e+01    4.67465e-06


DD  step 12649999  vol min/aver 0.653  load imb.: force  3.8%  pme mesh/force 0.614
           Step           Time
       12650000    25300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54781e+03    2.63240e+04    1.81962e+04    1.55483e+03   -4.29301e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.31409e+03    1.55860e+05    6.09017e+05   -3.51939e+04   -4.51182e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48712e+04   -3.69762e+06    7.23022e+05   -2.97460e+06   -8.24118e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09969e+02   -2.06214e+02   -1.39166e+01    4.66801e-06


DD  step 12654999  vol min/aver 0.674  load imb.: force  3.4%  pme mesh/force 0.623
           Step           Time
       12655000    25310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47869e+03    2.66487e+04    1.79219e+04    1.51440e+03   -4.15927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.32487e+03    1.56009e+05    6.11968e+05   -3.52060e+04   -4.51600e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48963e+04   -3.69861e+06    7.22505e+05   -2.97610e+06   -8.23243e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09748e+02   -2.06356e+02    4.27096e+01    4.72205e-06


DD  step 12659999  vol min/aver 0.625  load imb.: force  4.2%  pme mesh/force 0.615
           Step           Time
       12660000    25320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78301e+03    2.68054e+04    1.78200e+04    1.55703e+03   -4.15853e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11495e+03    1.55761e+05    6.12010e+05   -3.51808e+04   -4.51955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48147e+04   -3.70223e+06    7.25063e+05   -2.97716e+06   -8.22374e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10844e+02   -2.06060e+02   -2.94102e+01    4.65097e-06


DD  step 12664999  vol min/aver 0.696  load imb.: force  4.7%  pme mesh/force 0.636
           Step           Time
       12665000    25330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29629e+03    2.69422e+04    1.81183e+04    1.65166e+03   -4.15819e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29269e+03    1.55618e+05    6.08797e+05   -3.51377e+04   -4.51563e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50941e+04   -3.70111e+06    7.22096e+05   -2.97902e+06   -8.21523e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09573e+02   -2.05557e+02   -8.50755e+01    4.68142e-06

Writing checkpoint, step 12668250 at Tue Jan 31 21:55:39 2023



DD  step 12669999  vol min/aver 0.683  load imb.: force  4.1%  pme mesh/force 0.615
           Step           Time
       12670000    25340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77328e+03    2.65521e+04    1.81365e+04    1.57613e+03   -4.32343e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11247e+03    1.55582e+05    6.13564e+05   -3.51713e+04   -4.51802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48593e+04   -3.69936e+06    7.22516e+05   -2.97684e+06   -8.20654e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09752e+02   -2.05950e+02    3.15248e+01    4.63287e-06


DD  step 12674999  vol min/aver 0.674  load imb.: force  3.8%  pme mesh/force 0.612
           Step           Time
       12675000    25350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62592e+03    2.69399e+04    1.81333e+04    1.61698e+03   -4.15061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11462e+03    1.55954e+05    6.11006e+05   -3.51676e+04   -4.51707e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48558e+04   -3.70014e+06    7.22763e+05   -2.97738e+06   -8.19837e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09858e+02   -2.05907e+02   -6.20233e+01    4.56893e-06


DD  step 12679999  vol min/aver 0.667  load imb.: force  5.0%  pme mesh/force 0.634
           Step           Time
       12680000    25360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32190e+03    2.67492e+04    1.80318e+04    1.65791e+03   -4.15985e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12484e+03    1.56347e+05    6.11132e+05   -3.51646e+04   -4.51473e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50410e+04   -3.69765e+06    7.22675e+05   -2.97498e+06   -8.19027e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09821e+02   -2.05871e+02    1.47266e+00    4.69597e-06


DD  step 12684999  vol min/aver 0.673  load imb.: force  4.8%  pme mesh/force 0.637
           Step           Time
       12685000    25370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54828e+03    2.63499e+04    1.79894e+04    1.54180e+03   -4.13320e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19704e+03    1.56607e+05    6.15745e+05   -3.52083e+04   -4.52384e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46520e+04   -3.70255e+06    7.24035e+05   -2.97852e+06   -8.18142e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10403e+02   -2.06383e+02    6.46240e+01    4.53935e-06


DD  step 12689999  vol min/aver 0.697  load imb.: force  5.6%  pme mesh/force 0.636
           Step           Time
       12690000    25380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37882e+03    2.64821e+04    1.79241e+04    1.56652e+03   -4.07637e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16580e+03    1.55950e+05    6.14074e+05   -3.51877e+04   -4.52336e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50148e+04   -3.70407e+06    7.21339e+05   -2.98273e+06   -8.17303e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09248e+02   -2.06141e+02   -1.26471e+00    4.71783e-06


DD  step 12694999  vol min/aver 0.679  load imb.: force  3.9%  pme mesh/force 0.606
           Step           Time
       12695000    25390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59507e+03    2.66212e+04    1.81658e+04    1.64156e+03   -4.29008e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19158e+03    1.55638e+05    6.10699e+05   -3.51408e+04   -4.51530e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49098e+04   -3.69926e+06    7.25827e+05   -2.97344e+06   -8.16424e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11172e+02   -2.05593e+02   -2.04894e+01    4.55950e-06


DD  step 12699999  vol min/aver 0.673  load imb.: force  3.3%  pme mesh/force 0.627
           Step           Time
       12700000    25400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61981e+03    2.62980e+04    1.79231e+04    1.56257e+03   -4.15937e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18388e+03    1.56482e+05    6.10797e+05   -3.51348e+04   -4.51547e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49694e+04   -3.69893e+06    7.21764e+05   -2.97716e+06   -8.15579e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09430e+02   -2.05523e+02   -5.50822e+01    4.58549e-06


DD  step 12704999  vol min/aver 0.681  load imb.: force  4.0%  pme mesh/force 0.610
           Step           Time
       12705000    25410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72362e+03    2.61399e+04    1.79041e+04    1.64627e+03   -4.26315e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22658e+03    1.55490e+05    6.12780e+05   -3.51565e+04   -4.51973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48251e+04   -3.70242e+06    7.19036e+05   -2.98338e+06   -8.14728e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08260e+02   -2.05776e+02   -3.70607e+01    4.59792e-06


DD  step 12709999  vol min/aver 0.672  load imb.: force  8.9%  pme mesh/force 0.699
           Step           Time
       12710000    25420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45491e+03    2.62567e+04    1.79341e+04    1.58152e+03   -4.18077e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14078e+03    1.56619e+05    6.10632e+05   -3.52048e+04   -4.51713e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48501e+04   -3.70104e+06    7.23550e+05   -2.97749e+06   -8.13908e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10195e+02   -2.06341e+02   -4.67954e+01    4.69323e-06


DD  step 12714999  vol min/aver 0.686  load imb.: force  3.6%  pme mesh/force 0.613
           Step           Time
       12715000    25430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67527e+03    2.63192e+04    1.78964e+04    1.60389e+03   -4.24166e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08452e+03    1.55904e+05    6.11069e+05   -3.51987e+04   -4.51843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48193e+04   -3.70250e+06    7.23829e+05   -2.97867e+06   -8.13023e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10315e+02   -2.06270e+02   -3.36278e+01    4.60809e-06


DD  step 12719999  vol min/aver 0.665  load imb.: force  3.9%  pme mesh/force 0.618
           Step           Time
       12720000    25440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63890e+03    2.66054e+04    1.79589e+04    1.58856e+03   -4.16823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12125e+03    1.56015e+05    6.14259e+05   -3.51712e+04   -4.52098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50320e+04   -3.70110e+06    7.21732e+05   -2.97937e+06   -8.12082e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09416e+02   -2.05948e+02    8.57262e+00    4.66019e-06


DD  step 12724999  vol min/aver 0.684  load imb.: force  5.3%  pme mesh/force 0.650
           Step           Time
       12725000    25450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62725e+03    2.64311e+04    1.82122e+04    1.57059e+03   -4.28743e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24052e+03    1.56662e+05    6.15379e+05   -3.51946e+04   -4.52131e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47348e+04   -3.69994e+06    7.24164e+05   -2.97577e+06   -8.11234e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10459e+02   -2.06222e+02    4.48235e+01    4.51687e-06


DD  step 12729999  vol min/aver 0.694  load imb.: force  4.2%  pme mesh/force 0.607
           Step           Time
       12730000    25460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70792e+03    2.63536e+04    1.81101e+04    1.57862e+03   -4.21373e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22798e+03    1.56004e+05    6.10438e+05   -3.51686e+04   -4.51562e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48382e+04   -3.69974e+06    7.23157e+05   -2.97658e+06   -8.10419e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10027e+02   -2.05918e+02   -4.26983e+01    4.78390e-06


DD  step 12734999  vol min/aver 0.667  load imb.: force  5.8%  pme mesh/force 0.657
           Step           Time
       12735000    25470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50425e+03    2.64075e+04    1.82644e+04    1.67319e+03   -4.21161e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27422e+03    1.55982e+05    6.10996e+05   -3.51725e+04   -4.51818e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45696e+04   -3.70190e+06    7.24830e+05   -2.97707e+06   -8.09585e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10744e+02   -2.05964e+02    1.62572e+01    4.77929e-06


DD  step 12739999  vol min/aver 0.690  load imb.: force  3.9%  pme mesh/force 0.622
           Step           Time
       12740000    25480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53720e+03    2.62718e+04    1.82103e+04    1.71668e+03   -4.13590e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24825e+03    1.56458e+05    6.11816e+05   -3.51145e+04   -4.51851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49202e+04   -3.70058e+06    7.20990e+05   -2.97959e+06   -8.08738e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09098e+02   -2.05286e+02   -3.00827e+01    4.59349e-06


DD  step 12744999  vol min/aver 0.687  load imb.: force  5.9%  pme mesh/force 0.660
           Step           Time
       12745000    25490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72271e+03    2.70526e+04    1.79888e+04    1.46029e+03   -4.12849e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12487e+03    1.55647e+05    6.12222e+05   -3.51499e+04   -4.51572e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47016e+04   -3.69808e+06    7.21084e+05   -2.97700e+06   -8.07837e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09139e+02   -2.05699e+02   -2.96820e+01    4.85869e-06


DD  step 12749999  vol min/aver 0.689  load imb.: force  4.1%  pme mesh/force 0.623
           Step           Time
       12750000    25500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52074e+03    2.64761e+04    1.80740e+04    1.56823e+03   -4.16493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25878e+03    1.56041e+05    6.11768e+05   -3.51178e+04   -4.51569e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49004e+04   -3.69836e+06    7.22099e+05   -2.97626e+06   -8.07051e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09574e+02   -2.05325e+02   -6.21941e+00    4.73318e-06


DD  step 12754999  vol min/aver 0.692  load imb.: force  4.9%  pme mesh/force 0.631
           Step           Time
       12755000    25510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.84057e+03    2.65853e+04    1.80411e+04    1.60693e+03   -4.27483e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19925e+03    1.55845e+05    6.10119e+05   -3.51717e+04   -4.51533e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47896e+04   -3.69975e+06    7.21866e+05   -2.97789e+06   -8.06163e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09474e+02   -2.05954e+02   -7.00763e+01    4.51303e-06


DD  step 12759999  vol min/aver 0.688  load imb.: force  3.0%  pme mesh/force 0.600
           Step           Time
       12760000    25520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.80132e+03    2.66884e+04    1.80610e+04    1.56039e+03   -4.21400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15762e+03    1.56090e+05    6.14371e+05   -3.51810e+04   -4.52184e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48616e+04   -3.70165e+06    7.24896e+05   -2.97675e+06   -8.05303e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10773e+02   -2.06063e+02    1.47556e+00    4.46809e-06


DD  step 12764999  vol min/aver 0.665  load imb.: force  3.3%  pme mesh/force 0.620
           Step           Time
       12765000    25530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56818e+03    2.61772e+04    1.81887e+04    1.54892e+03   -4.21279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25193e+03    1.56258e+05    6.11463e+05   -3.51597e+04   -4.51752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48507e+04   -3.70059e+06    7.24156e+05   -2.97643e+06   -8.04518e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10456e+02   -2.05814e+02   -3.24136e+00    4.46465e-06


DD  step 12769999  vol min/aver 0.685  load imb.: force  3.0%  pme mesh/force 0.621
           Step           Time
       12770000    25540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69005e+03    2.67226e+04    1.81633e+04    1.59024e+03   -4.24766e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07259e+03    1.56474e+05    6.09766e+05   -3.51714e+04   -4.51632e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49661e+04   -3.70029e+06    7.24127e+05   -2.97616e+06   -8.03622e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10443e+02   -2.05951e+02   -7.92635e+01    4.68591e-06


DD  step 12774999  vol min/aver 0.656  load imb.: force  4.4%  pme mesh/force 0.618
           Step           Time
       12775000    25550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62396e+03    2.67136e+04    1.79787e+04    1.66693e+03   -4.27873e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16751e+03    1.55982e+05    6.15939e+05   -3.52047e+04   -4.52452e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49570e+04   -3.70298e+06    7.20854e+05   -2.98212e+06   -8.02778e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09040e+02   -2.06341e+02    7.40917e+01    4.74071e-06


DD  step 12779999  vol min/aver 0.688  load imb.: force  4.9%  pme mesh/force 0.628
           Step           Time
       12780000    25560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40722e+03    2.68972e+04    1.79462e+04    1.57347e+03   -4.14044e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05017e+03    1.56098e+05    6.11653e+05   -3.51586e+04   -4.51788e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50348e+04   -3.70052e+06    7.23212e+05   -2.97731e+06   -8.01957e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10051e+02   -2.05801e+02    1.11766e+01    4.75280e-06


DD  step 12784999  vol min/aver 0.667  load imb.: force  4.3%  pme mesh/force 0.608
           Step           Time
       12785000    25570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68841e+03    2.62577e+04    1.81926e+04    1.69126e+03   -4.29392e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21334e+03    1.56542e+05    6.17324e+05   -3.52126e+04   -4.52514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47491e+04   -3.70199e+06    7.25100e+05   -2.97689e+06   -8.01122e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10860e+02   -2.06433e+02    1.13290e+02    4.60073e-06


DD  step 12789999  vol min/aver 0.691  load imb.: force  4.2%  pme mesh/force 0.631
           Step           Time
       12790000    25580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70248e+03    2.67716e+04    1.80348e+04    1.70877e+03   -4.36731e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96632e+03    1.56253e+05    6.09963e+05   -3.51620e+04   -4.51423e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47557e+04   -3.69861e+06    7.22851e+05   -2.97576e+06   -8.00314e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09896e+02   -2.05841e+02   -4.42648e+01    4.58403e-06


DD  step 12794999  vol min/aver 0.704  load imb.: force  4.3%  pme mesh/force 0.635
           Step           Time
       12795000    25590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69298e+03    2.68065e+04    1.80813e+04    1.68981e+03   -4.31077e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14478e+03    1.55963e+05    6.13203e+05   -3.51542e+04   -4.51711e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47283e+04   -3.69827e+06    7.22214e+05   -2.97605e+06   -7.99447e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09623e+02   -2.05750e+02   -1.01880e+00    4.65439e-06


DD  step 12799999  vol min/aver 0.678  load imb.: force  4.1%  pme mesh/force 0.647
           Step           Time
       12800000    25600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63145e+03    2.66479e+04    1.82535e+04    1.61487e+03   -4.22414e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98921e+03    1.56196e+05    6.09704e+05   -3.52299e+04   -4.51752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48780e+04   -3.70206e+06    7.25380e+05   -2.97668e+06   -7.98652e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10980e+02   -2.06635e+02   -6.49821e+01    4.46145e-06


DD  step 12804999  vol min/aver 0.672  load imb.: force  3.3%  pme mesh/force 0.614
           Step           Time
       12805000    25610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41278e+03    2.62247e+04    1.78714e+04    1.63711e+03   -4.15763e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26233e+03    1.57222e+05    6.11146e+05   -3.51750e+04   -4.51888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48093e+04   -3.70162e+06    7.21006e+05   -2.98062e+06   -7.97751e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09105e+02   -2.05992e+02    1.09706e+01    4.63483e-06


DD  step 12809999  vol min/aver 0.664  load imb.: force  3.7%  pme mesh/force 0.609
           Step           Time
       12810000    25620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68791e+03    2.64886e+04    1.80214e+04    1.56151e+03   -4.18162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26916e+03    1.56235e+05    6.12509e+05   -3.51048e+04   -4.51877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50070e+04   -3.70028e+06    7.23689e+05   -2.97659e+06   -7.96877e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10255e+02   -2.05173e+02   -4.77665e+01    4.47645e-06


DD  step 12814999  vol min/aver 0.676  load imb.: force  4.1%  pme mesh/force 0.622
           Step           Time
       12815000    25630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47267e+03    2.67402e+04    1.81168e+04    1.65779e+03   -4.14581e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05417e+03    1.56177e+05    6.18899e+05   -3.52250e+04   -4.52343e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48807e+04   -3.69881e+06    7.23655e+05   -2.97515e+06   -7.96046e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10241e+02   -2.06578e+02    1.63640e+02    4.52379e-06


DD  step 12819999  vol min/aver 0.683  load imb.: force  4.0%  pme mesh/force 0.618
           Step           Time
       12820000    25640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.84164e+03    2.68208e+04    1.81441e+04    1.61581e+03   -4.21744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09094e+03    1.56661e+05    6.09585e+05   -3.51766e+04   -4.51520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50112e+04   -3.69882e+06    7.23920e+05   -2.97490e+06   -7.95208e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10354e+02   -2.06011e+02   -5.17666e+01    4.62132e-06


DD  step 12824999  vol min/aver 0.707  load imb.: force  4.5%  pme mesh/force 0.640
           Step           Time
       12825000    25650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.83120e+03    2.64369e+04    1.80999e+04    1.51536e+03   -4.17707e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28775e+03    1.56330e+05    6.10214e+05   -3.51920e+04   -4.51650e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52357e+04   -3.69992e+06    7.22343e+05   -2.97758e+06   -7.94332e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09678e+02   -2.06192e+02   -6.33294e+01    4.55995e-06


DD  step 12829999  vol min/aver 0.698  load imb.: force  3.9%  pme mesh/force 0.613
           Step           Time
       12830000    25660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77381e+03    2.66653e+04    1.80816e+04    1.64856e+03   -4.19293e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16289e+03    1.56340e+05    6.17447e+05   -3.51229e+04   -4.52327e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50358e+04   -3.69943e+06    7.26041e+05   -2.97339e+06   -7.93546e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11264e+02   -2.05383e+02    5.41132e+01    4.56691e-06


DD  step 12834999  vol min/aver 0.675  load imb.: force  6.0%  pme mesh/force 0.653
           Step           Time
       12835000    25670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57966e+03    2.68746e+04    1.80632e+04    1.59532e+03   -4.33446e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10928e+03    1.56841e+05    6.14301e+05   -3.51737e+04   -4.51805e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49311e+04   -3.69726e+06    7.23674e+05   -2.97359e+06   -7.92695e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10249e+02   -2.05977e+02    4.50995e+01    4.68932e-06


DD  step 12839999  vol min/aver 0.698  load imb.: force  4.7%  pme mesh/force 0.645
           Step           Time
       12840000    25680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56606e+03    2.67746e+04    1.81072e+04    1.66079e+03   -4.27632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29870e+03    1.55984e+05    6.13697e+05   -3.52435e+04   -4.52107e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48686e+04   -3.70163e+06    7.25396e+05   -2.97624e+06   -7.91818e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10987e+02   -2.06795e+02    2.49843e+01    4.63623e-06


DD  step 12844999  vol min/aver 0.633  load imb.: force  4.4%  pme mesh/force 0.621
           Step           Time
       12845000    25690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48125e+03    2.66493e+04    1.81072e+04    1.62718e+03   -4.15418e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19584e+03    1.56789e+05    6.13497e+05   -3.51186e+04   -4.51770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51390e+04   -3.69749e+06    7.22662e+05   -2.97483e+06   -7.90977e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09815e+02   -2.05334e+02    1.85088e+01    4.54372e-06


DD  step 12849999  vol min/aver 0.713  load imb.: force  3.4%  pme mesh/force 0.605
           Step           Time
       12850000    25700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56613e+03    2.66733e+04    1.82812e+04    1.65078e+03   -4.34671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18243e+03    1.56431e+05    6.12503e+05   -3.51866e+04   -4.51818e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47658e+04   -3.69966e+06    7.25734e+05   -2.97392e+06   -7.90144e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11132e+02   -2.06129e+02    2.04889e+01    4.59348e-06


DD  step 12854999  vol min/aver 0.686  load imb.: force  4.6%  pme mesh/force 0.637
           Step           Time
       12855000    25710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.96874e+03    2.65943e+04    1.81010e+04    1.61611e+03   -4.14159e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00834e+03    1.56509e+05    6.10767e+05   -3.52128e+04   -4.51529e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49549e+04   -3.69813e+06    7.19372e+05   -2.97876e+06   -7.89248e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08404e+02   -2.06435e+02   -3.48218e+01    4.58895e-06


DD  step 12859999  vol min/aver 0.701  load imb.: force  3.6%  pme mesh/force 0.611
           Step           Time
       12860000    25720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.73869e+03    2.63988e+04    1.81424e+04    1.64448e+03   -4.17325e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07464e+03    1.56537e+05    6.11476e+05   -3.51294e+04   -4.51637e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50615e+04   -3.69860e+06    7.22146e+05   -2.97645e+06   -7.88441e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09594e+02   -2.05459e+02   -1.63011e+01    4.64893e-06


DD  step 12864999  vol min/aver 0.671  load imb.: force  3.9%  pme mesh/force 0.607
           Step           Time
       12865000    25730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.90973e+03    2.63516e+04    1.81622e+04    1.75347e+03   -4.14575e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04617e+03    1.56725e+05    6.13939e+05   -3.51463e+04   -4.51838e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48706e+04   -3.69792e+06    7.24517e+05   -2.97340e+06   -7.87595e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10610e+02   -2.05657e+02    4.64882e+01    4.48683e-06


DD  step 12869999  vol min/aver 0.698  load imb.: force  3.4%  pme mesh/force 0.614
           Step           Time
       12870000    25740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43271e+03    2.66163e+04    1.81241e+04    1.63875e+03   -4.27246e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21111e+03    1.56076e+05    6.14635e+05   -3.51993e+04   -4.52195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48281e+04   -3.70186e+06    7.22665e+05   -2.97920e+06   -7.86758e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09816e+02   -2.06277e+02    3.89998e+01    4.63277e-06


DD  step 12874999  vol min/aver 0.690  load imb.: force  4.1%  pme mesh/force 0.611
           Step           Time
       12875000    25750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47329e+03    2.69664e+04    1.81645e+04    1.70866e+03   -4.21011e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21199e+03    1.56585e+05    6.12675e+05   -3.51794e+04   -4.52017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49062e+04   -3.70086e+06    7.22797e+05   -2.97807e+06   -7.85928e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09873e+02   -2.06044e+02    1.19775e+01    4.51285e-06


DD  step 12879999  vol min/aver 0.669  load imb.: force  3.7%  pme mesh/force 0.599
           Step           Time
       12880000    25760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69811e+03    2.64769e+04    1.82686e+04    1.69715e+03   -4.16945e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19974e+03    1.56510e+05    6.12448e+05   -3.52036e+04   -4.51552e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49862e+04   -3.69660e+06    7.24112e+05   -2.97249e+06   -7.85103e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10437e+02   -2.06327e+02    6.07505e+01    4.54688e-06


DD  step 12884999  vol min/aver 0.685  load imb.: force  3.9%  pme mesh/force 0.620
           Step           Time
       12885000    25770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65461e+03    2.65723e+04    1.83725e+04    1.61071e+03   -4.26339e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20429e+03    1.56631e+05    6.13273e+05   -3.51456e+04   -4.51808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51317e+04   -3.69804e+06    7.20820e+05   -2.97722e+06   -7.84226e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09025e+02   -2.05649e+02    3.22207e+01    4.70985e-06


DD  step 12889999  vol min/aver 0.673  load imb.: force  4.7%  pme mesh/force 0.651
           Step           Time
       12890000    25780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59666e+03    2.63064e+04    1.81596e+04    1.47560e+03   -4.17995e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16642e+03    1.56123e+05    6.14054e+05   -3.52038e+04   -4.52102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49872e+04   -3.70153e+06    7.23750e+05   -2.97778e+06   -7.83430e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10281e+02   -2.06330e+02    2.98079e+01    4.62431e-06


DD  step 12894999  vol min/aver 0.667  load imb.: force  3.9%  pme mesh/force 0.614
           Step           Time
       12895000    25790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58219e+03    2.66168e+04    1.81702e+04    1.53453e+03   -4.17769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29093e+03    1.56503e+05    6.10150e+05   -3.52261e+04   -4.51601e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49093e+04   -3.69966e+06    7.22897e+05   -2.97676e+06   -7.82530e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09916e+02   -2.06591e+02    1.24135e+01    4.60784e-06


DD  step 12899999  vol min/aver 0.643  load imb.: force  4.0%  pme mesh/force 0.619
           Step           Time
       12900000    25800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28126e+03    2.64914e+04    1.82837e+04    1.55854e+03   -4.27909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11952e+03    1.57460e+05    6.13035e+05   -3.51433e+04   -4.51971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51387e+04   -3.69976e+06    7.24094e+05   -2.97567e+06   -7.81668e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10429e+02   -2.05622e+02    1.79417e+01    4.45126e-06


DD  step 12904999  vol min/aver 0.661  load imb.: force  3.5%  pme mesh/force 0.619
           Step           Time
       12905000    25810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76284e+03    2.67110e+04    1.81259e+04    1.71276e+03   -4.19038e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12547e+03    1.56657e+05    6.09737e+05   -3.52272e+04   -4.51492e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48416e+04   -3.69866e+06    7.24633e+05   -2.97403e+06   -7.80851e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10660e+02   -2.06604e+02   -4.27156e+01    4.42151e-06

Writing checkpoint, step 12908550 at Tue Jan 31 22:10:39 2023



DD  step 12909999  vol min/aver 0.700  load imb.: force  5.6%  pme mesh/force 0.650
           Step           Time
       12910000    25820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64264e+03    2.65409e+04    1.83001e+04    1.70815e+03   -4.08451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06416e+03    1.57122e+05    6.14760e+05   -3.51424e+04   -4.51735e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49214e+04   -3.69551e+06    7.23775e+05   -2.97174e+06   -7.79990e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10292e+02   -2.05611e+02    2.71736e+01    4.57742e-06


DD  step 12914999  vol min/aver 0.697  load imb.: force  3.0%  pme mesh/force 0.612
           Step           Time
       12915000    25830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40254e+03    2.63116e+04    1.82415e+04    1.72400e+03   -4.34751e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06691e+03    1.56660e+05    6.10608e+05   -3.51353e+04   -4.51560e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49252e+04   -3.69914e+06    7.23170e+05   -2.97597e+06   -7.79203e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10033e+02   -2.05529e+02   -4.09567e+01    4.50440e-06


DD  step 12919999  vol min/aver 0.672  load imb.: force  5.7%  pme mesh/force 0.646
           Step           Time
       12920000    25840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54883e+03    2.65573e+04    1.80174e+04    1.62553e+03   -4.07115e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17519e+03    1.57681e+05    6.14264e+05   -3.51975e+04   -4.51940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47727e+04   -3.69803e+06    7.23182e+05   -2.97484e+06   -7.78282e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10038e+02   -2.06256e+02    6.84062e+01    4.53313e-06


DD  step 12924999  vol min/aver 0.702  load imb.: force  4.4%  pme mesh/force 0.633
           Step           Time
       12925000    25850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72992e+03    2.67044e+04    1.80631e+04    1.55934e+03   -4.24319e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18742e+03    1.56565e+05    6.14836e+05   -3.51701e+04   -4.51768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49404e+04   -3.69651e+06    7.24925e+05   -2.97158e+06   -7.77464e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10785e+02   -2.05935e+02    5.10016e+01    4.55457e-06


DD  step 12929999  vol min/aver 0.674  load imb.: force  4.1%  pme mesh/force 0.631
           Step           Time
       12930000    25860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64470e+03    2.62152e+04    1.79806e+04    1.54381e+03   -4.13976e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13775e+03    1.56686e+05    6.09736e+05   -3.51203e+04   -4.51440e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47004e+04   -3.69902e+06    7.23209e+05   -2.97581e+06   -7.76611e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10049e+02   -2.05353e+02   -5.18407e+01    4.62193e-06


DD  step 12934999  vol min/aver 0.685  load imb.: force  3.1%  pme mesh/force 0.615
           Step           Time
       12935000    25870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.79725e+03    2.61968e+04    1.82615e+04    1.63057e+03   -4.34124e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22572e+03    1.56680e+05    6.10838e+05   -3.51727e+04   -4.52101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46829e+04   -3.70421e+06    7.24652e+05   -2.97956e+06   -7.75762e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10668e+02   -2.05966e+02   -5.95471e+01    4.45630e-06


DD  step 12939999  vol min/aver 0.701  load imb.: force  4.0%  pme mesh/force 0.625
           Step           Time
       12940000    25880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59110e+03    2.62142e+04    1.80438e+04    1.57509e+03   -4.23175e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28950e+03    1.56752e+05    6.13956e+05   -3.51565e+04   -4.51850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48903e+04   -3.69857e+06    7.23289e+05   -2.97528e+06   -7.74928e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10084e+02   -2.05777e+02    4.59337e+01    4.57730e-06


DD  step 12944999  vol min/aver 0.700  load imb.: force  3.8%  pme mesh/force 0.622
           Step           Time
       12945000    25890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.00224e+04    2.65987e+04    1.78935e+04    1.64643e+03   -4.13300e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06920e+03    1.56558e+05    6.15016e+05   -3.52042e+04   -4.51987e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49303e+04   -3.69848e+06    7.23415e+05   -2.97506e+06   -7.74045e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10138e+02   -2.06335e+02    4.29472e+01    4.54089e-06


DD  step 12949999  vol min/aver 0.666  load imb.: force  3.8%  pme mesh/force 0.618
           Step           Time
       12950000    25900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53120e+03    2.65139e+04    1.78906e+04    1.61618e+03   -4.13421e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11015e+03    1.56592e+05    6.14335e+05   -3.52282e+04   -4.52061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49040e+04   -3.70048e+06    7.22955e+05   -2.97752e+06   -7.73204e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09941e+02   -2.06616e+02    2.35937e+01    4.52831e-06


DD  step 12954999  vol min/aver 0.691  load imb.: force  4.2%  pme mesh/force 0.617
           Step           Time
       12955000    25910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71697e+03    2.66711e+04    1.79912e+04    1.64837e+03   -4.10125e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22149e+03    1.56467e+05    6.11025e+05   -3.51848e+04   -4.51826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46764e+04   -3.70113e+06    7.24909e+05   -2.97622e+06   -7.72367e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10778e+02   -2.06107e+02   -2.90141e+01    4.49105e-06


DD  step 12959999  vol min/aver 0.681  load imb.: force  3.8%  pme mesh/force 0.619
           Step           Time
       12960000    25920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68076e+03    2.65300e+04    1.80979e+04    1.65207e+03   -4.07497e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04276e+03    1.56013e+05    6.15183e+05   -3.52032e+04   -4.52205e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51841e+04   -3.70095e+06    7.22401e+05   -2.97855e+06   -7.71550e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09703e+02   -2.06323e+02    2.48602e+01    4.43351e-06


DD  step 12964999  vol min/aver 0.689  load imb.: force  3.8%  pme mesh/force 0.610
           Step           Time
       12965000    25930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63712e+03    2.63570e+04    1.81122e+04    1.53165e+03   -4.07149e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21616e+03    1.56606e+05    6.15087e+05   -3.52007e+04   -4.52181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49639e+04   -3.70057e+06    7.25750e+05   -2.97482e+06   -7.70654e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11139e+02   -2.06294e+02    7.26478e+01    4.54586e-06


DD  step 12969999  vol min/aver 0.657  load imb.: force  3.7%  pme mesh/force 0.623
           Step           Time
       12970000    25940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60081e+03    2.71109e+04    1.80499e+04    1.62276e+03   -4.22748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01097e+03    1.55586e+05    6.11838e+05   -3.51629e+04   -4.51616e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51446e+04   -3.69858e+06    7.23039e+05   -2.97554e+06   -7.69776e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09977e+02   -2.05851e+02   -3.40359e+01    4.62336e-06


DD  step 12974999  vol min/aver 0.706  load imb.: force  3.4%  pme mesh/force 0.619
           Step           Time
       12975000    25950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44787e+03    2.68348e+04    1.79771e+04    1.75508e+03   -4.22564e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24844e+03    1.56369e+05    6.09470e+05   -3.52136e+04   -4.51288e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48853e+04   -3.69733e+06    7.24106e+05   -2.97322e+06   -7.68972e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10434e+02   -2.06445e+02    1.23360e+01    4.52538e-06


DD  step 12979999  vol min/aver 0.680  load imb.: force  6.1%  pme mesh/force 0.641
           Step           Time
       12980000    25960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71982e+03    2.65786e+04    1.78110e+04    1.53601e+03   -4.19205e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10759e+03    1.55834e+05    6.09947e+05   -3.52013e+04   -4.51739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48752e+04   -3.70237e+06    7.21058e+05   -2.98132e+06   -7.68141e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09127e+02   -2.06300e+02   -6.60579e+01    4.51217e-06


DD  step 12984999  vol min/aver 0.654  load imb.: force  4.1%  pme mesh/force 0.620
           Step           Time
       12985000    25970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36713e+03    2.67690e+04    1.81017e+04    1.62728e+03   -4.16537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17044e+03    1.55980e+05    6.08601e+05   -3.51465e+04   -4.51156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48005e+04   -3.69746e+06    7.22818e+05   -2.97464e+06   -7.67315e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09882e+02   -2.05659e+02   -6.13232e+01    4.66997e-06


DD  step 12989999  vol min/aver 0.697  load imb.: force  5.3%  pme mesh/force 0.637
           Step           Time
       12990000    25980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76666e+03    2.65335e+04    1.82090e+04    1.58077e+03   -4.03453e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19835e+03    1.55735e+05    6.09105e+05   -3.51652e+04   -4.51146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48544e+04   -3.69667e+06    7.21563e+05   -2.97511e+06   -7.66459e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09344e+02   -2.05878e+02   -6.24799e+01    4.46546e-06


DD  step 12994999  vol min/aver 0.675  load imb.: force  3.3%  pme mesh/force 0.612
           Step           Time
       12995000    25990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69848e+03    2.63407e+04    1.81345e+04    1.59543e+03   -4.14095e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25371e+03    1.56167e+05    6.15168e+05   -3.51848e+04   -4.52587e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49360e+04   -3.70490e+06    7.21752e+05   -2.98315e+06   -7.65587e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09425e+02   -2.06108e+02    2.84876e+01    4.54008e-06


DD  step 12999999  vol min/aver 0.665  load imb.: force  6.1%  pme mesh/force 0.648
           Step           Time
       13000000    26000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30528e+03    2.61929e+04    1.81786e+04    1.67329e+03   -4.16567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30326e+03    1.56655e+05    6.09111e+05   -3.52122e+04   -4.51518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49452e+04   -3.70020e+06    7.23487e+05   -2.97671e+06   -7.64740e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10169e+02   -2.06428e+02   -1.92765e+01    4.45052e-06


DD  step 13004999  vol min/aver 0.661  load imb.: force  3.7%  pme mesh/force 0.613
           Step           Time
       13005000    26010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45398e+03    2.63109e+04    1.81573e+04    1.58314e+03   -4.18343e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18433e+03    1.56169e+05    6.14321e+05   -3.51234e+04   -4.52153e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51000e+04   -3.70156e+06    7.23895e+05   -2.97767e+06   -7.63886e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10344e+02   -2.05389e+02   -2.25352e+00    4.58283e-06


DD  step 13009999  vol min/aver 0.669  load imb.: force  4.6%  pme mesh/force 0.604
           Step           Time
       13010000    26020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54880e+03    2.63982e+04    1.81934e+04    1.63142e+03   -4.26201e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23119e+03    1.56504e+05    6.12754e+05   -3.52026e+04   -4.51945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47092e+04   -3.70094e+06    7.22982e+05   -2.97796e+06   -7.63004e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09952e+02   -2.06316e+02    5.28859e+00    4.56450e-06


DD  step 13014999  vol min/aver 0.693  load imb.: force  4.2%  pme mesh/force 0.605
           Step           Time
       13015000    26030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25903e+03    2.65018e+04    1.80113e+04    1.61893e+03   -4.11580e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16670e+03    1.56471e+05    6.08940e+05   -3.51764e+04   -4.51459e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49095e+04   -3.70001e+06    7.23818e+05   -2.97619e+06   -7.62188e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10311e+02   -2.06010e+02   -5.79256e+01    4.68631e-06


DD  step 13019999  vol min/aver 0.699  load imb.: force  4.3%  pme mesh/force 0.628
           Step           Time
       13020000    26040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50623e+03    2.67513e+04    1.82136e+04    1.64206e+03   -4.13025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22145e+03    1.56274e+05    6.14340e+05   -3.52087e+04   -4.52119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50420e+04   -3.70054e+06    7.23747e+05   -2.97679e+06   -7.61315e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10280e+02   -2.06387e+02    4.61689e+01    4.48659e-06


DD  step 13024999  vol min/aver 0.656  load imb.: force  3.6%  pme mesh/force 0.640
           Step           Time
       13025000    26050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44333e+03    2.66270e+04    1.80280e+04    1.63619e+03   -4.22846e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20824e+03    1.55583e+05    6.12946e+05   -3.51704e+04   -4.52020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49469e+04   -3.70218e+06    7.20579e+05   -2.98160e+06   -7.60423e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08922e+02   -2.05939e+02   -8.81897e-01    4.55092e-06


DD  step 13029999  vol min/aver 0.692  load imb.: force  4.5%  pme mesh/force 0.602
           Step           Time
       13030000    26060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58557e+03    2.68978e+04    1.82287e+04    1.54276e+03   -4.30392e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26997e+03    1.56402e+05    6.11657e+05   -3.51444e+04   -4.51488e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49962e+04   -3.69675e+06    7.23566e+05   -2.97318e+06   -7.59545e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10203e+02   -2.05635e+02   -3.48661e+01    4.51427e-06


DD  step 13034999  vol min/aver 0.655  load imb.: force  3.5%  pme mesh/force 0.608
           Step           Time
       13035000    26070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40800e+03    2.69587e+04    1.81384e+04    1.51519e+03   -4.33387e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19655e+03    1.55960e+05    6.14552e+05   -3.51417e+04   -4.51923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51980e+04   -3.69878e+06    7.24395e+05   -2.97438e+06   -7.58734e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10558e+02   -2.05603e+02    5.13136e+01    4.56457e-06


DD  step 13039999  vol min/aver 0.697  load imb.: force  3.8%  pme mesh/force 0.611
           Step           Time
       13040000    26080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74613e+03    2.67417e+04    1.81165e+04    1.64009e+03   -4.14708e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16838e+03    1.55867e+05    6.12819e+05   -3.51905e+04   -4.51807e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46626e+04   -3.69964e+06    7.23470e+05   -2.97617e+06   -7.57862e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10161e+02   -2.06174e+02   -2.25687e+01    4.58681e-06


DD  step 13044999  vol min/aver 0.680  load imb.: force  4.2%  pme mesh/force 0.633
           Step           Time
       13045000    26090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60516e+03    2.62799e+04    1.84150e+04    1.59715e+03   -4.17481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09629e+03    1.56561e+05    6.12193e+05   -3.51868e+04   -4.51619e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48313e+04   -3.69797e+06    7.22895e+05   -2.97508e+06   -7.57010e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09915e+02   -2.06131e+02   -5.77844e+00    4.55988e-06


DD  step 13049999  vol min/aver 0.637  load imb.: force  4.6%  pme mesh/force 0.653
           Step           Time
       13050000    26100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54823e+03    2.67112e+04    1.82967e+04    1.56165e+03   -4.25841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25309e+03    1.55497e+05    6.13241e+05   -3.51865e+04   -4.51929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49463e+04   -3.70068e+06    7.22342e+05   -2.97834e+06   -7.56202e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09678e+02   -2.06127e+02    2.57074e+00    4.61014e-06


DD  step 13054999  vol min/aver 0.681  load imb.: force  4.1%  pme mesh/force 0.617
           Step           Time
       13055000    26110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45292e+03    2.64896e+04    1.81579e+04    1.64228e+03   -4.20741e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.33359e+03    1.56484e+05    6.13042e+05   -3.51516e+04   -4.51830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49599e+04   -3.69910e+06    7.24372e+05   -2.97473e+06   -7.55310e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10548e+02   -2.05719e+02    5.08329e+01    4.48539e-06


DD  step 13059999  vol min/aver 0.675  load imb.: force  3.5%  pme mesh/force 0.624
           Step           Time
       13060000    26120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64558e+03    2.66893e+04    1.82816e+04    1.56343e+03   -4.26688e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18373e+03    1.56357e+05    6.07645e+05   -3.50912e+04   -4.50955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50210e+04   -3.69553e+06    7.24129e+05   -2.97140e+06   -7.54483e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10444e+02   -2.05014e+02   -1.04660e+02    4.57083e-06


DD  step 13064999  vol min/aver 0.658  load imb.: force  3.7%  pme mesh/force 0.611
           Step           Time
       13065000    26130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56622e+03    2.64815e+04    1.79780e+04    1.57188e+03   -4.25002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04252e+03    1.56606e+05    6.11491e+05   -3.52184e+04   -4.51697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47349e+04   -3.69997e+06    7.23409e+05   -2.97656e+06   -7.53690e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10135e+02   -2.06501e+02    1.20111e+01    4.58163e-06


DD  step 13069999  vol min/aver 0.684  load imb.: force  3.7%  pme mesh/force 0.624
           Step           Time
       13070000    26140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53073e+03    2.67976e+04    1.82270e+04    1.53171e+03   -4.22119e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17571e+03    1.55767e+05    6.10634e+05   -3.52151e+04   -4.51512e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48058e+04   -3.69909e+06    7.22309e+05   -2.97678e+06   -7.52838e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09664e+02   -2.06463e+02   -7.84389e+00    4.65395e-06


DD  step 13074999  vol min/aver 0.687  load imb.: force  3.7%  pme mesh/force 0.608
           Step           Time
       13075000    26150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53613e+03    2.65664e+04    1.80477e+04    1.53093e+03   -4.11986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17684e+03    1.56257e+05    6.11829e+05   -3.51702e+04   -4.51625e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50491e+04   -3.69855e+06    7.23125e+05   -2.97542e+06   -7.51996e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10014e+02   -2.05937e+02   -5.89104e+00    4.59556e-06


DD  step 13079999  vol min/aver 0.681  load imb.: force  3.5%  pme mesh/force 0.630
           Step           Time
       13080000    26160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49517e+03    2.61744e+04    1.80352e+04    1.53678e+03   -4.21277e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27215e+03    1.56058e+05    6.15417e+05   -3.51536e+04   -4.52311e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49580e+04   -3.70253e+06    7.25122e+05   -2.97741e+06   -7.51126e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10870e+02   -2.05743e+02    3.99454e+01    4.53875e-06


DD  step 13084999  vol min/aver 0.653  load imb.: force  3.6%  pme mesh/force 0.622
           Step           Time
       13085000    26170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30804e+03    2.65686e+04    1.81274e+04    1.65561e+03   -4.30442e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22469e+03    1.56450e+05    6.13067e+05   -3.51616e+04   -4.51851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50446e+04   -3.69953e+06    7.20301e+05   -2.97923e+06   -7.50242e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08803e+02   -2.05836e+02    2.92183e+01    4.52712e-06


DD  step 13089999  vol min/aver 0.650  load imb.: force  3.9%  pme mesh/force 0.619
           Step           Time
       13090000    26180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61202e+03    2.65435e+04    1.83288e+04    1.64791e+03   -4.24377e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27565e+03    1.56782e+05    6.11928e+05   -3.51138e+04   -4.51680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47814e+04   -3.69826e+06    7.25048e+05   -2.97321e+06   -7.49451e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10838e+02   -2.05277e+02    1.50052e+01    4.54038e-06


DD  step 13094999  vol min/aver 0.690  load imb.: force  3.5%  pme mesh/force 0.626
           Step           Time
       13095000    26190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50509e+03    2.64714e+04    1.80098e+04    1.54277e+03   -4.12364e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09658e+03    1.56786e+05    6.15036e+05   -3.51774e+04   -4.52107e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48576e+04   -3.70007e+06    7.22556e+05   -2.97751e+06   -7.48550e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09769e+02   -2.06021e+02    4.74022e+01    4.48275e-06


DD  step 13099999  vol min/aver 0.680  load imb.: force  4.1%  pme mesh/force 0.618
           Step           Time
       13100000    26200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53763e+03    2.64018e+04    1.81961e+04    1.52954e+03   -4.15970e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13098e+03    1.56588e+05    6.15324e+05   -3.51944e+04   -4.52200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47566e+04   -3.70089e+06    7.22177e+05   -2.97872e+06   -7.47706e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09607e+02   -2.06220e+02    5.40084e+01    4.47091e-06


DD  step 13104999  vol min/aver 0.692  load imb.: force  3.1%  pme mesh/force 0.608
           Step           Time
       13105000    26210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62109e+03    2.65098e+04    1.80285e+04    1.56292e+03   -4.17456e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16397e+03    1.56285e+05    6.16052e+05   -3.52043e+04   -4.52527e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50740e+04   -3.70335e+06    7.22132e+05   -2.98122e+06   -7.46849e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09588e+02   -2.06336e+02    6.87121e+01    4.59502e-06


DD  step 13109999  vol min/aver 0.700  load imb.: force  4.3%  pme mesh/force 0.661
           Step           Time
       13110000    26220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77147e+03    2.65873e+04    1.81010e+04    1.62267e+03   -4.20418e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20093e+03    1.56305e+05    6.12958e+05   -3.51441e+04   -4.51969e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51099e+04   -3.70039e+06    7.21448e+05   -2.97894e+06   -7.45929e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09294e+02   -2.05632e+02   -2.83440e+01    4.57608e-06


DD  step 13114999  vol min/aver 0.682  load imb.: force  4.3%  pme mesh/force 0.620
           Step           Time
       13115000    26230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65385e+03    2.68287e+04    1.81705e+04    1.60377e+03   -4.20869e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.26726e+03    1.56782e+05    6.12981e+05   -3.52149e+04   -4.51764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48928e+04   -3.69789e+06    7.24241e+05   -2.97365e+06   -7.45112e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10492e+02   -2.06460e+02    5.60263e+01    4.47957e-06


DD  step 13119999  vol min/aver 0.701  load imb.: force  5.0%  pme mesh/force 0.629
           Step           Time
       13120000    26240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53194e+03    2.62055e+04    1.79444e+04    1.56290e+03   -4.22137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22461e+03    1.56686e+05    6.14180e+05   -3.51455e+04   -4.51670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49021e+04   -3.69683e+06    7.23934e+05   -2.97290e+06   -7.44319e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10360e+02   -2.05648e+02    5.15606e+01    4.66428e-06


DD  step 13124999  vol min/aver 0.661  load imb.: force  4.1%  pme mesh/force 0.609
           Step           Time
       13125000    26250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.93795e+03    2.67046e+04    1.79253e+04    1.66248e+03   -4.26156e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22364e+03    1.56739e+05    6.10619e+05   -3.51413e+04   -4.51450e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47053e+04   -3.69738e+06    7.24302e+05   -2.97308e+06   -7.43440e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10518e+02   -2.05599e+02   -3.71027e+01    4.61164e-06


DD  step 13129999  vol min/aver 0.664  load imb.: force  3.6%  pme mesh/force 0.610
           Step           Time
       13130000    26260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68383e+03    2.66524e+04    1.81986e+04    1.55544e+03   -4.26061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14518e+03    1.56458e+05    6.13572e+05   -3.52336e+04   -4.52326e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48115e+04   -3.70368e+06    7.24039e+05   -2.97964e+06   -7.42568e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10405e+02   -2.06679e+02   -1.39871e+00    4.55394e-06


DD  step 13134999  vol min/aver 0.672  load imb.: force  6.7%  pme mesh/force 0.655
           Step           Time
       13135000    26270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.72374e+03    2.67754e+04    1.81164e+04    1.68972e+03   -4.26415e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07737e+03    1.56756e+05    6.12996e+05   -3.51703e+04   -4.51766e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50510e+04   -3.69791e+06    7.22423e+05   -2.97549e+06   -7.41736e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09712e+02   -2.05938e+02   -2.44101e+01    4.57737e-06


DD  step 13139999  vol min/aver 0.655  load imb.: force  3.5%  pme mesh/force 0.634
           Step           Time
       13140000    26280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33369e+03    2.57868e+04    1.83301e+04    1.58133e+03   -4.18289e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.38985e+03    1.57291e+05    6.14891e+05   -3.51503e+04   -4.52391e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48122e+04   -3.70283e+06    7.21273e+05   -2.98156e+06   -7.40941e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09220e+02   -2.05704e+02    4.38570e+01    4.55826e-06


DD  step 13144999  vol min/aver 0.648  load imb.: force  3.3%  pme mesh/force 0.621
           Step           Time
       13145000    26290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76749e+03    2.65045e+04    1.80166e+04    1.56721e+03   -4.19942e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.27609e+03    1.57154e+05    6.14784e+05   -3.51551e+04   -4.52051e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46997e+04   -3.69910e+06    7.21980e+05   -2.97712e+06   -7.40062e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09523e+02   -2.05761e+02    5.80423e+01    4.60243e-06

Writing checkpoint, step 13148750 at Tue Jan 31 22:25:39 2023



DD  step 13149999  vol min/aver 0.650  load imb.: force  4.1%  pme mesh/force 0.623
           Step           Time
       13150000    26300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52079e+03    2.64913e+04    1.82240e+04    1.71752e+03   -4.22938e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19775e+03    1.57342e+05    6.12712e+05   -3.51694e+04   -4.51838e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48611e+04   -3.69871e+06    7.22268e+05   -2.97644e+06   -7.39231e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09646e+02   -2.05927e+02    2.21502e+01    4.49253e-06


DD  step 13154999  vol min/aver 0.645  load imb.: force  5.2%  pme mesh/force 0.644
           Step           Time
       13155000    26310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60101e+03    2.63290e+04    1.81456e+04    1.66281e+03   -4.17414e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16441e+03    1.57082e+05    6.17961e+05   -3.52298e+04   -4.52598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48108e+04   -3.70163e+06    7.23398e+05   -2.97823e+06   -7.38428e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10131e+02   -2.06634e+02    1.20353e+02    4.62104e-06


DD  step 13159999  vol min/aver 0.637  load imb.: force  4.0%  pme mesh/force 0.642
           Step           Time
       13160000    26320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50234e+03    2.72269e+04    1.82704e+04    1.49855e+03   -4.24461e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10065e+03    1.56677e+05    6.10693e+05   -3.51656e+04   -4.51441e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46964e+04   -3.69715e+06    7.26194e+05   -2.97096e+06   -7.37583e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11329e+02   -2.05883e+02   -1.11349e+01    4.55228e-06


DD  step 13164999  vol min/aver 0.659  load imb.: force  3.4%  pme mesh/force 0.604
           Step           Time
       13165000    26330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33595e+03    2.66818e+04    1.78153e+04    1.53933e+03   -4.30941e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20997e+03    1.56819e+05    6.11776e+05   -3.51598e+04   -4.51840e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47798e+04   -3.70091e+06    7.24639e+05   -2.97627e+06   -7.36730e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10663e+02   -2.05815e+02   -2.65806e+01    4.61674e-06


DD  step 13169999  vol min/aver 0.637  load imb.: force  4.0%  pme mesh/force 0.635
           Step           Time
       13170000    26340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77016e+03    2.62962e+04    1.83025e+04    1.60745e+03   -4.19410e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06365e+03    1.57161e+05    6.09386e+05   -3.51772e+04   -4.51540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50469e+04   -3.69914e+06    7.23969e+05   -2.97517e+06   -7.35834e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10375e+02   -2.06019e+02   -4.32167e+01    4.58740e-06


DD  step 13174999  vol min/aver 0.635  load imb.: force  4.3%  pme mesh/force 0.616
           Step           Time
       13175000    26350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51939e+03    2.65007e+04    1.82347e+04    1.52280e+03   -4.17540e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16545e+03    1.56976e+05    6.10877e+05   -3.51946e+04   -4.52168e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50979e+04   -3.70416e+06    7.21455e+05   -2.98270e+06   -7.34934e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09297e+02   -2.06222e+02   -4.92824e+01    4.60027e-06


DD  step 13179999  vol min/aver 0.693  load imb.: force  3.5%  pme mesh/force 0.613
           Step           Time
       13180000    26360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31965e+03    2.68275e+04    1.80723e+04    1.67760e+03   -4.25802e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21295e+03    1.57367e+05    6.11804e+05   -3.51701e+04   -4.51711e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49586e+04   -3.69830e+06    7.22892e+05   -2.97540e+06   -7.34149e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09914e+02   -2.05935e+02    3.25775e+01    4.52578e-06


DD  step 13184999  vol min/aver 0.691  load imb.: force  5.0%  pme mesh/force 0.652
           Step           Time
       13185000    26370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56874e+03    2.65038e+04    1.82079e+04    1.57794e+03   -4.14484e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11373e+03    1.56731e+05    6.12004e+05   -3.52263e+04   -4.52048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48675e+04   -3.70228e+06    7.21188e+05   -2.98109e+06   -7.33292e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09183e+02   -2.06594e+02   -2.91731e+00    4.60199e-06


DD  step 13189999  vol min/aver 0.695  load imb.: force  3.9%  pme mesh/force 0.609
           Step           Time
       13190000    26380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24193e+03    2.64851e+04    1.82926e+04    1.54902e+03   -4.17733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25776e+03    1.56552e+05    6.14665e+05   -3.52108e+04   -4.52157e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48797e+04   -3.70104e+06    7.22189e+05   -2.97885e+06   -7.32465e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09612e+02   -2.06412e+02    3.88878e+01    4.52732e-06


DD  step 13194999  vol min/aver 0.700  load imb.: force  4.7%  pme mesh/force 0.646
           Step           Time
       13195000    26390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64170e+03    2.60402e+04    1.82054e+04    1.58536e+03   -4.22539e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12713e+03    1.57217e+05    6.10251e+05   -3.52196e+04   -4.51396e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49599e+04   -3.69737e+06    7.20937e+05   -2.97644e+06   -7.31593e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09076e+02   -2.06515e+02   -5.05806e+01    4.44600e-06


DD  step 13199999  vol min/aver 0.675  load imb.: force  4.0%  pme mesh/force 0.610
           Step           Time
       13200000    26400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69227e+03    2.68353e+04    1.81859e+04    1.62113e+03   -4.12939e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15378e+03    1.56542e+05    6.10823e+05   -3.51256e+04   -4.51358e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49126e+04   -3.69607e+06    7.24898e+05   -2.97117e+06   -7.30753e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10774e+02   -2.05416e+02   -3.84976e+01    4.72361e-06


DD  step 13204999  vol min/aver 0.666  load imb.: force  4.0%  pme mesh/force 0.634
           Step           Time
       13205000    26410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68037e+03    2.67992e+04    1.79561e+04    1.52022e+03   -4.19951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17645e+03    1.56556e+05    6.15001e+05   -3.51636e+04   -4.52360e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50457e+04   -3.70222e+06    7.23682e+05   -2.97854e+06   -7.29900e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10252e+02   -2.05859e+02    5.47974e+01    4.60706e-06


DD  step 13209999  vol min/aver 0.693  load imb.: force  3.8%  pme mesh/force 0.616
           Step           Time
       13210000    26420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60566e+03    2.71175e+04    1.80035e+04    1.65791e+03   -4.20793e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19045e+03    1.56334e+05    6.10358e+05   -3.51483e+04   -4.51631e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49251e+04   -3.69947e+06    7.24650e+05   -2.97482e+06   -7.29066e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10667e+02   -2.05680e+02   -1.73518e+01    4.60049e-06


DD  step 13214999  vol min/aver 0.683  load imb.: force  4.2%  pme mesh/force 0.608
           Step           Time
       13215000    26430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.89155e+03    2.64812e+04    1.80869e+04    1.65455e+03   -4.33025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06537e+03    1.56187e+05    6.15579e+05   -3.52111e+04   -4.52552e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46497e+04   -3.70447e+06    7.23016e+05   -2.98146e+06   -7.28151e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09967e+02   -2.06415e+02    1.50140e+01    4.57010e-06


DD  step 13219999  vol min/aver 0.655  load imb.: force  3.6%  pme mesh/force 0.611
           Step           Time
       13220000    26440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44668e+03    2.63179e+04    1.81935e+04    1.56458e+03   -4.27615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21300e+03    1.56191e+05    6.11118e+05   -3.52345e+04   -4.51824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49366e+04   -3.70177e+06    7.20699e+05   -2.98107e+06   -7.27327e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08974e+02   -2.06689e+02    1.44618e+01    4.65244e-06


DD  step 13224999  vol min/aver 0.686  load imb.: force  3.5%  pme mesh/force 0.599
           Step           Time
       13225000    26450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49756e+03    2.61091e+04    1.81508e+04    1.72267e+03   -4.22061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18779e+03    1.56614e+05    6.15132e+05   -3.51601e+04   -4.52190e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51835e+04   -3.70069e+06    7.22452e+05   -2.97823e+06   -7.26516e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09725e+02   -2.05818e+02    1.18832e+01    4.55195e-06


DD  step 13229999  vol min/aver 0.690  load imb.: force  6.3%  pme mesh/force 0.688
           Step           Time
       13230000    26460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67124e+03    2.70841e+04    1.79295e+04    1.59612e+03   -4.21544e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06792e+03    1.56079e+05    6.13110e+05   -3.51641e+04   -4.51947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49191e+04   -3.70040e+06    7.22603e+05   -2.97779e+06   -7.25601e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09790e+02   -2.05866e+02   -1.80196e+01    4.51944e-06


DD  step 13234999  vol min/aver 0.666  load imb.: force  4.3%  pme mesh/force 0.626
           Step           Time
       13235000    26470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.88770e+03    2.66043e+04    1.81560e+04    1.63101e+03   -4.11902e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15897e+03    1.55949e+05    6.14061e+05   -3.51898e+04   -4.51983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49901e+04   -3.69970e+06    7.23826e+05   -2.97587e+06   -7.24729e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10314e+02   -2.06166e+02    2.76225e+01    4.51334e-06


DD  step 13239999  vol min/aver 0.656  load imb.: force  3.9%  pme mesh/force 0.655
           Step           Time
       13240000    26480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57069e+03    2.65305e+04    1.80683e+04    1.64653e+03   -4.20103e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.25823e+03    1.56330e+05    6.12532e+05   -3.51785e+04   -4.52162e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48684e+04   -3.70320e+06    7.23381e+05   -2.97982e+06   -7.23931e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10123e+02   -2.06034e+02   -1.53268e+01    4.35481e-06


DD  step 13244999  vol min/aver 0.691  load imb.: force  3.3%  pme mesh/force 0.603
           Step           Time
       13245000    26490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66458e+03    2.64387e+04    1.81382e+04    1.62470e+03   -4.18716e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14457e+03    1.56526e+05    6.13271e+05   -3.52189e+04   -4.52054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49483e+04   -3.70119e+06    7.23864e+05   -2.97732e+06   -7.23048e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10330e+02   -2.06507e+02    3.92661e+01    4.53691e-06


DD  step 13249999  vol min/aver 0.691  load imb.: force  3.6%  pme mesh/force 0.611
           Step           Time
       13250000    26500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46694e+03    2.65889e+04    1.81546e+04    1.63307e+03   -4.37196e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15478e+03    1.56803e+05    6.12969e+05   -3.50475e+04   -4.52108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47993e+04   -3.70193e+06    7.23310e+05   -2.97862e+06   -7.22275e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10093e+02   -2.04504e+02   -6.43293e+01    4.32805e-06


DD  step 13254999  vol min/aver 0.678  load imb.: force  3.7%  pme mesh/force 0.605
           Step           Time
       13255000    26510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64384e+03    2.58445e+04    1.80962e+04    1.65540e+03   -4.28424e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.31136e+03    1.56472e+05    6.16079e+05   -3.51871e+04   -4.52378e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48817e+04   -3.70227e+06    7.20576e+05   -2.98170e+06   -7.21406e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08921e+02   -2.06135e+02    7.81880e+01    4.44546e-06


DD  step 13259999  vol min/aver 0.668  load imb.: force  3.8%  pme mesh/force 0.616
           Step           Time
       13260000    26520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78582e+03    2.66132e+04    1.80139e+04    1.58905e+03   -4.27261e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06534e+03    1.55592e+05    6.12976e+05   -3.51339e+04   -4.51752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47453e+04   -3.69954e+06    7.22220e+05   -2.97732e+06   -7.20552e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09626e+02   -2.05512e+02    1.39858e+01    4.53496e-06


DD  step 13264999  vol min/aver 0.683  load imb.: force  3.5%  pme mesh/force 0.594
           Step           Time
       13265000    26530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59145e+03    2.71796e+04    1.79002e+04    1.58454e+03   -4.28973e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22406e+03    1.56298e+05    6.12654e+05   -3.51897e+04   -4.51472e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46885e+04   -3.69608e+06    7.23204e+05   -2.97287e+06   -7.19713e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10048e+02   -2.06165e+02    3.67614e+01    4.35110e-06


DD  step 13269999  vol min/aver 0.668  load imb.: force  3.9%  pme mesh/force 0.630
           Step           Time
       13270000    26540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43174e+03    2.65582e+04    1.81054e+04    1.63998e+03   -4.34771e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11469e+03    1.56778e+05    6.12549e+05   -3.50781e+04   -4.51359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48204e+04   -3.69501e+06    7.23886e+05   -2.97113e+06   -7.18946e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10340e+02   -2.04861e+02    1.67057e+01    4.47351e-06


DD  step 13274999  vol min/aver 0.696  load imb.: force  3.9%  pme mesh/force 0.612
           Step           Time
       13275000    26550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52445e+03    2.75050e+04    1.81133e+04    1.61795e+03   -4.26068e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00081e+03    1.55731e+05    6.13854e+05   -3.52015e+04   -4.51762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47934e+04   -3.69794e+06    7.25106e+05   -2.97283e+06   -7.18044e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10863e+02   -2.06303e+02    5.65715e+01    4.49548e-06


DD  step 13279999  vol min/aver 0.659  load imb.: force  4.0%  pme mesh/force 0.619
           Step           Time
       13280000    26560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66080e+03    2.65178e+04    1.81842e+04    1.71929e+03   -4.20219e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00430e+03    1.56851e+05    6.11947e+05   -3.51723e+04   -4.51539e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47823e+04   -3.69710e+06    7.25255e+05   -2.97184e+06   -7.17228e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10927e+02   -2.05962e+02    1.67938e-01    4.46442e-06


DD  step 13284999  vol min/aver 0.689  load imb.: force  3.9%  pme mesh/force 0.621
           Step           Time
       13285000    26570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60914e+03    2.61100e+04    1.80359e+04    1.62572e+03   -4.22050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.32744e+03    1.56565e+05    6.09285e+05   -3.52021e+04   -4.51665e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46712e+04   -3.70184e+06    7.21982e+05   -2.97986e+06   -7.16381e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09523e+02   -2.06310e+02   -5.00193e+01    4.53765e-06


DD  step 13289999  vol min/aver 0.675  load imb.: force  3.5%  pme mesh/force 0.606
           Step           Time
       13290000    26580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65632e+03    2.62990e+04    1.81279e+04    1.70140e+03   -4.21907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22540e+03    1.56620e+05    6.16021e+05   -3.51961e+04   -4.52358e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47220e+04   -3.70162e+06    7.23330e+05   -2.97829e+06   -7.15531e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10102e+02   -2.06239e+02    8.23174e+01    4.49770e-06


DD  step 13294999  vol min/aver 0.691  load imb.: force  3.9%  pme mesh/force 0.610
           Step           Time
       13295000    26590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70082e+03    2.65547e+04    1.81985e+04    1.62687e+03   -4.20095e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12961e+03    1.56651e+05    6.13299e+05   -3.52449e+04   -4.51824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47559e+04   -3.69877e+06    7.24826e+05   -2.97394e+06   -7.14649e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10743e+02   -2.06811e+02    5.14749e+01    4.52389e-06


DD  step 13299999  vol min/aver 0.676  load imb.: force  3.8%  pme mesh/force 0.634
           Step           Time
       13300000    26600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61643e+03    2.67997e+04    1.81391e+04    1.57696e+03   -4.16468e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08582e+03    1.56586e+05    6.13220e+05   -3.52238e+04   -4.52275e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49389e+04   -3.70317e+06    7.24100e+05   -2.97907e+06   -7.13784e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10431e+02   -2.06564e+02    2.00663e+01    4.47571e-06


DD  step 13304999  vol min/aver 0.682  load imb.: force  4.1%  pme mesh/force 0.609
           Step           Time
       13305000    26610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42519e+03    2.64220e+04    1.80551e+04    1.57481e+03   -4.28124e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01664e+03    1.56521e+05    6.13891e+05   -3.52190e+04   -4.51990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48339e+04   -3.70066e+06    7.21610e+05   -2.97905e+06   -7.12973e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09364e+02   -2.06508e+02    6.08576e+01    4.61437e-06


DD  step 13309999  vol min/aver 0.696  load imb.: force  4.8%  pme mesh/force 0.607
           Step           Time
       13310000    26620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32659e+03    2.66001e+04    1.80973e+04    1.59862e+03   -4.03403e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17219e+03    1.56486e+05    6.09565e+05   -3.51421e+04   -4.51259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50381e+04   -3.69688e+06    7.23158e+05   -2.97373e+06   -7.12161e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10028e+02   -2.05609e+02   -4.85977e+01    4.52536e-06


DD  step 13314999  vol min/aver 0.689  load imb.: force  4.1%  pme mesh/force 0.633
           Step           Time
       13315000    26630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.75849e+03    2.68731e+04    1.79787e+04    1.66397e+03   -4.22720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07358e+03    1.56116e+05    6.09306e+05   -3.51211e+04   -4.51269e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48980e+04   -3.69737e+06    7.22166e+05   -2.97521e+06   -7.11214e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09602e+02   -2.05363e+02   -7.07516e+01    4.45563e-06


DD  step 13319999  vol min/aver 0.676  load imb.: force  4.4%  pme mesh/force 0.640
           Step           Time
       13320000    26640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.82915e+03    2.64006e+04    1.80752e+04    1.71374e+03   -4.13436e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06654e+03    1.56393e+05    6.12306e+05   -3.51637e+04   -4.51380e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51890e+04   -3.69513e+06    7.22488e+05   -2.97264e+06   -7.10394e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09740e+02   -2.05860e+02   -7.49832e+00    4.36431e-06


DD  step 13324999  vol min/aver 0.696  load imb.: force  4.7%  pme mesh/force 0.634
           Step           Time
       13325000    26650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57338e+03    2.60255e+04    1.82854e+04    1.61757e+03   -4.16721e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16695e+03    1.56483e+05    6.17494e+05   -3.52188e+04   -4.52812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48677e+04   -3.70499e+06    7.23588e+05   -2.98140e+06   -7.09579e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10212e+02   -2.06505e+02    7.82917e+01    4.44798e-06


DD  step 13329999  vol min/aver 0.696  load imb.: force  3.8%  pme mesh/force 0.635
           Step           Time
       13330000    26660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.89687e+03    2.64395e+04    1.79863e+04    1.55267e+03   -4.30094e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09852e+03    1.56576e+05    6.09620e+05   -3.51502e+04   -4.51597e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49618e+04   -3.70029e+06    7.22480e+05   -2.97781e+06   -7.08656e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09737e+02   -2.05703e+02   -1.04673e+02    4.37520e-06


DD  step 13334999  vol min/aver 0.714  load imb.: force  4.3%  pme mesh/force 0.634
           Step           Time
       13335000    26670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64861e+03    2.65338e+04    1.81383e+04    1.59614e+03   -4.22796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17789e+03    1.56619e+05    6.13428e+05   -3.51848e+04   -4.51997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50425e+04   -3.70020e+06    7.23850e+05   -2.97635e+06   -7.07830e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10324e+02   -2.06107e+02   -6.51917e-01    4.46624e-06


DD  step 13339999  vol min/aver 0.684  load imb.: force  4.4%  pme mesh/force 0.633
           Step           Time
       13340000    26680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77388e+03    2.69140e+04    1.81116e+04    1.61108e+03   -4.23833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06316e+03    1.56194e+05    6.11878e+05   -3.52476e+04   -4.51947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47959e+04   -3.70161e+06    7.25282e+05   -2.97633e+06   -7.06934e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10938e+02   -2.06843e+02   -3.07109e+01    4.39699e-06


DD  step 13344999  vol min/aver 0.718  load imb.: force  4.0%  pme mesh/force 0.619
           Step           Time
       13345000    26690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35170e+03    2.64087e+04    1.81341e+04    1.58332e+03   -4.25289e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11389e+03    1.56898e+05    6.11239e+05   -3.51538e+04   -4.52086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49405e+04   -3.70360e+06    7.20430e+05   -2.98317e+06   -7.06184e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08858e+02   -2.05745e+02   -5.82872e+01    4.48163e-06


DD  step 13349999  vol min/aver 0.707  load imb.: force  4.3%  pme mesh/force 0.616
           Step           Time
       13350000    26700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57577e+03    2.63140e+04    1.80278e+04    1.61954e+03   -4.25939e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18114e+03    1.57628e+05    6.13011e+05   -3.51666e+04   -4.51944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49780e+04   -3.69953e+06    7.25086e+05   -2.97444e+06   -7.05287e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10854e+02   -2.05894e+02    1.31892e+01    4.32349e-06


DD  step 13354999  vol min/aver 0.697  load imb.: force  3.6%  pme mesh/force 0.599
           Step           Time
       13355000    26710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74885e+03    2.66813e+04    1.82394e+04    1.66250e+03   -4.23014e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01054e+03    1.55942e+05    6.09162e+05   -3.52368e+04   -4.51422e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46702e+04   -3.69957e+06    7.23226e+05   -2.97635e+06   -7.04436e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10057e+02   -2.06717e+02   -7.87566e+01    4.41826e-06


DD  step 13359999  vol min/aver 0.702  load imb.: force  4.4%  pme mesh/force 0.618
           Step           Time
       13360000    26720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63145e+03    2.61757e+04    1.82762e+04    1.60277e+03   -4.38392e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14087e+03    1.56372e+05    6.09229e+05   -3.51683e+04   -4.51500e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48246e+04   -3.70030e+06    7.21492e+05   -2.97881e+06   -7.03584e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09313e+02   -2.05915e+02   -7.38446e+01    4.49257e-06


DD  step 13364999  vol min/aver 0.695  load imb.: force  4.4%  pme mesh/force 0.642
           Step           Time
       13365000    26730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65793e+03    2.63965e+04    1.81623e+04    1.67218e+03   -4.26911e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02910e+03    1.56435e+05    6.08763e+05   -3.51250e+04   -4.51343e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51090e+04   -3.69859e+06    7.22972e+05   -2.97562e+06   -7.02721e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09948e+02   -2.05409e+02   -1.04131e+02    4.59361e-06


DD  step 13369999  vol min/aver 0.680  load imb.: force  4.0%  pme mesh/force 0.620
           Step           Time
       13370000    26740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.90333e+03    2.67019e+04    1.81953e+04    1.64141e+03   -4.27092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20760e+03    1.56511e+05    6.13034e+05   -3.52084e+04   -4.51661e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51186e+04   -3.69677e+06    7.25059e+05   -2.97171e+06   -7.01875e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10843e+02   -2.06384e+02    3.57681e+01    4.38116e-06


DD  step 13374999  vol min/aver 0.676  load imb.: force  3.5%  pme mesh/force 0.614
           Step           Time
       13375000    26750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63092e+03    2.68877e+04    1.82023e+04    1.48826e+03   -4.28194e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07141e+03    1.56592e+05    6.11257e+05   -3.51591e+04   -4.51754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50537e+04   -3.69980e+06    7.25637e+05   -2.97416e+06   -7.01056e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11090e+02   -2.05807e+02   -4.93995e+01    4.54227e-06


DD  step 13379999  vol min/aver 0.698  load imb.: force  5.0%  pme mesh/force 0.637
           Step           Time
       13380000    26760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42630e+03    2.67869e+04    1.80796e+04    1.60044e+03   -4.16533e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17321e+03    1.56445e+05    6.15084e+05   -3.51899e+04   -4.52296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49686e+04   -3.70175e+06    7.26576e+05   -2.97518e+06   -7.00217e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11493e+02   -2.06168e+02    8.38820e+01    4.56194e-06


DD  step 13384999  vol min/aver 0.694  load imb.: force  3.8%  pme mesh/force 0.614
           Step           Time
       13385000    26770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48933e+03    2.68602e+04    1.81850e+04    1.54661e+03   -4.27531e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20801e+03    1.56661e+05    6.11291e+05   -3.51644e+04   -4.51610e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49679e+04   -3.69834e+06    7.23634e+05   -2.97470e+06   -6.99316e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10232e+02   -2.05869e+02   -4.80588e+01    4.45788e-06

Writing checkpoint, step 13388950 at Tue Jan 31 22:40:39 2023



DD  step 13389999  vol min/aver 0.665  load imb.: force  5.1%  pme mesh/force 0.639
           Step           Time
       13390000    26780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57149e+03    2.71136e+04    1.80896e+04    1.67705e+03   -4.38964e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19997e+03    1.56596e+05    6.10551e+05   -3.51135e+04   -4.51316e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49724e+04   -3.69589e+06    7.25766e+05   -2.97013e+06   -6.98431e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11146e+02   -2.05274e+02    1.72347e+01    4.54366e-06


DD  step 13394999  vol min/aver 0.669  load imb.: force  3.8%  pme mesh/force 0.611
           Step           Time
       13395000    26790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64530e+03    2.68252e+04    1.81697e+04    1.60945e+03   -4.11440e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12507e+03    1.56342e+05    6.10097e+05   -3.51319e+04   -4.51375e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49272e+04   -3.69726e+06    7.21721e+05   -2.97554e+06   -6.97598e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09412e+02   -2.05489e+02   -4.83467e+01    4.47571e-06


DD  step 13399999  vol min/aver 0.682  load imb.: force  6.0%  pme mesh/force 0.645
           Step           Time
       13400000    26800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23854e+03    2.65624e+04    1.80384e+04    1.61933e+03   -4.21373e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02664e+03    1.56777e+05    6.13992e+05   -3.51629e+04   -4.52006e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48420e+04   -3.70034e+06    7.21219e+05   -2.97912e+06   -6.96781e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09196e+02   -2.05851e+02   -1.99141e+01    4.43299e-06


DD  step 13404999  vol min/aver 0.689  load imb.: force  3.5%  pme mesh/force 0.609
           Step           Time
       13405000    26810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37044e+03    2.67800e+04    1.83235e+04    1.64634e+03   -4.37370e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08916e+03    1.56422e+05    6.14733e+05   -3.52384e+04   -4.52541e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48571e+04   -3.70480e+06    7.21719e+05   -2.98308e+06   -6.95887e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09411e+02   -2.06735e+02    1.40737e+01    4.43130e-06


DD  step 13409999  vol min/aver 0.683  load imb.: force  3.6%  pme mesh/force 0.634
           Step           Time
       13410000    26820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.82844e+03    2.63969e+04    1.82056e+04    1.61100e+03   -4.26631e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12640e+03    1.56656e+05    6.12780e+05   -3.51476e+04   -4.51932e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49869e+04   -3.70015e+06    7.23114e+05   -2.97703e+06   -6.95084e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10009e+02   -2.05673e+02   -6.41742e+01    4.57864e-06


DD  step 13414999  vol min/aver 0.687  load imb.: force  3.5%  pme mesh/force 0.614
           Step           Time
       13415000    26830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66053e+03    2.72154e+04    1.83420e+04    1.70636e+03   -4.24361e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05776e+03    1.56710e+05    6.14123e+05   -3.51366e+04   -4.51754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48243e+04   -3.69628e+06    7.26525e+05   -2.96975e+06   -6.94218e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11471e+02   -2.05544e+02    2.50843e+01    4.45716e-06


DD  step 13419999  vol min/aver 0.662  load imb.: force  3.9%  pme mesh/force 0.630
           Step           Time
       13420000    26840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46516e+03    2.66903e+04    1.82757e+04    1.60072e+03   -4.09212e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24969e+03    1.56549e+05    6.11038e+05   -3.51368e+04   -4.51597e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51598e+04   -3.69817e+06    7.22299e+05   -2.97587e+06   -6.93376e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09659e+02   -2.05546e+02    7.36913e+00    4.40942e-06


DD  step 13424999  vol min/aver 0.677  load imb.: force  3.7%  pme mesh/force 0.602
           Step           Time
       13425000    26850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51228e+03    2.62722e+04    1.79257e+04    1.50788e+03   -4.29399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02761e+03    1.56746e+05    6.13397e+05   -3.52194e+04   -4.52297e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51023e+04   -3.70399e+06    7.24127e+05   -2.97987e+06   -6.92551e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10443e+02   -2.06513e+02   -1.34112e+01    4.41325e-06


DD  step 13429999  vol min/aver 0.693  load imb.: force  4.6%  pme mesh/force 0.661
           Step           Time
       13430000    26860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69429e+03    2.68977e+04    1.81440e+04    1.57269e+03   -4.27625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11135e+03    1.57273e+05    6.12692e+05   -3.51557e+04   -4.51633e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49111e+04   -3.69647e+06    7.23227e+05   -2.97324e+06   -6.91636e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10057e+02   -2.05767e+02    2.48324e+01    4.38525e-06


DD  step 13434999  vol min/aver 0.712  load imb.: force  4.2%  pme mesh/force 0.621
           Step           Time
       13435000    26870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.85193e+03    2.65450e+04    1.80228e+04    1.52414e+03   -4.11806e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07403e+03    1.56688e+05    6.13367e+05   -3.51972e+04   -4.51810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49364e+04   -3.69841e+06    7.22626e+05   -2.97578e+06   -6.90852e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09800e+02   -2.06253e+02    2.80958e+01    4.43366e-06


DD  step 13439999  vol min/aver 0.687  load imb.: force  3.7%  pme mesh/force 0.617
           Step           Time
       13440000    26880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30740e+03    2.62220e+04    1.78843e+04    1.68945e+03   -4.17544e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09289e+03    1.57117e+05    6.11942e+05   -3.51151e+04   -4.51778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49564e+04   -3.69985e+06    7.23584e+05   -2.97627e+06   -6.89951e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10210e+02   -2.05292e+02   -1.05906e+01    4.39484e-06


DD  step 13444999  vol min/aver 0.704  load imb.: force  2.9%  pme mesh/force 0.609
           Step           Time
       13445000    26890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54469e+03    2.64447e+04    1.81784e+04    1.63979e+03   -4.24123e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17497e+03    1.56626e+05    6.14366e+05   -3.51945e+04   -4.52127e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48636e+04   -3.70086e+06    7.25773e+05   -2.97509e+06   -6.89110e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11149e+02   -2.06221e+02    2.88353e+01    4.47582e-06


DD  step 13449999  vol min/aver 0.685  load imb.: force  4.3%  pme mesh/force 0.608
           Step           Time
       13450000    26900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67180e+03    2.65285e+04    1.81204e+04    1.57789e+03   -4.25676e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09144e+03    1.57188e+05    6.09568e+05   -3.51543e+04   -4.51520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50477e+04   -3.69882e+06    7.24329e+05   -2.97449e+06   -6.88219e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10529e+02   -2.05750e+02   -7.97906e+01    4.28360e-06


DD  step 13454999  vol min/aver 0.638  load imb.: force  3.7%  pme mesh/force 0.606
           Step           Time
       13455000    26910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60788e+03    2.67670e+04    1.81876e+04    1.55869e+03   -4.17837e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11939e+03    1.56686e+05    6.12871e+05   -3.51759e+04   -4.51833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50581e+04   -3.69883e+06    7.23493e+05   -2.97534e+06   -6.87321e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10171e+02   -2.06004e+02   -1.84264e+00    4.44800e-06


DD  step 13459999  vol min/aver 0.664  load imb.: force  3.9%  pme mesh/force 0.626
           Step           Time
       13460000    26920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30800e+03    2.64764e+04    1.81390e+04    1.69315e+03   -4.29180e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.34061e+03    1.56768e+05    6.12651e+05   -3.52103e+04   -4.51852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50180e+04   -3.69963e+06    7.20931e+05   -2.97870e+06   -6.86502e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09073e+02   -2.06406e+02    5.50480e+01    4.43579e-06


DD  step 13464999  vol min/aver 0.678  load imb.: force  4.0%  pme mesh/force 0.625
           Step           Time
       13465000    26930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62174e+03    2.69350e+04    1.81130e+04    1.59008e+03   -4.07711e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19868e+03    1.56585e+05    6.13183e+05   -3.51962e+04   -4.52231e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49919e+04   -3.70237e+06    7.22878e+05   -2.97949e+06   -6.85607e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09908e+02   -2.06241e+02    1.62149e+01    4.37273e-06


DD  step 13469999  vol min/aver 0.681  load imb.: force  4.5%  pme mesh/force 0.627
           Step           Time
       13470000    26940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41061e+03    2.62344e+04    1.81627e+04    1.52713e+03   -4.26916e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22670e+03    1.57782e+05    6.14798e+05   -3.52125e+04   -4.52600e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48064e+04   -3.70454e+06    7.23585e+05   -2.98095e+06   -6.84783e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10211e+02   -2.06431e+02    1.10621e+01    4.43757e-06


DD  step 13474999  vol min/aver 0.669  load imb.: force  5.1%  pme mesh/force 0.628
           Step           Time
       13475000    26950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34266e+03    2.67634e+04    1.80184e+04    1.60305e+03   -4.19340e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07793e+03    1.57117e+05    6.13764e+05   -3.51423e+04   -4.52080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47466e+04   -3.70070e+06    7.24750e+05   -2.97595e+06   -6.83947e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10710e+02   -2.05611e+02    2.60950e+01    4.43106e-06


DD  step 13479999  vol min/aver 0.690  load imb.: force  3.6%  pme mesh/force 0.611
           Step           Time
       13480000    26960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60480e+03    2.65462e+04    1.81616e+04    1.61519e+03   -4.29589e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13372e+03    1.57157e+05    6.10106e+05   -3.51865e+04   -4.51771e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48587e+04   -3.70101e+06    7.22372e+05   -2.97864e+06   -6.83081e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09691e+02   -2.06127e+02   -4.75068e+01    4.52725e-06


DD  step 13484999  vol min/aver 0.687  load imb.: force  3.9%  pme mesh/force 0.624
           Step           Time
       13485000    26970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35297e+03    2.65959e+04    1.82992e+04    1.66670e+03   -4.18302e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23737e+03    1.57000e+05    6.15156e+05   -3.51930e+04   -4.51892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49165e+04   -3.69707e+06    7.23326e+05   -2.97374e+06   -6.82297e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10100e+02   -2.06203e+02    1.12044e+02    4.51041e-06


DD  step 13489999  vol min/aver 0.651  load imb.: force  3.7%  pme mesh/force 0.609
           Step           Time
       13490000    26980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.90020e+03    2.63366e+04    1.80554e+04    1.62960e+03   -4.20067e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10040e+03    1.57021e+05    6.11765e+05   -3.50798e+04   -4.51526e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51346e+04   -3.69660e+06    7.24220e+05   -2.97238e+06   -6.81418e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10483e+02   -2.04881e+02   -5.06084e+01    4.52399e-06


DD  step 13494999  vol min/aver 0.658  load imb.: force  3.3%  pme mesh/force 0.622
           Step           Time
       13495000    26990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49955e+03    2.68487e+04    1.80447e+04    1.65999e+03   -4.18481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19758e+03    1.56956e+05    6.16749e+05   -3.51239e+04   -4.52371e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50870e+04   -3.69997e+06    7.25032e+05   -2.97494e+06   -6.80567e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10831e+02   -2.05396e+02    6.81479e+01    4.41183e-06


DD  step 13499999  vol min/aver 0.662  load imb.: force  4.3%  pme mesh/force 0.628
           Step           Time
       13500000    27000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56543e+03    2.66833e+04    1.81418e+04    1.58003e+03   -4.27323e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23972e+03    1.57231e+05    6.13398e+05   -3.52225e+04   -4.52101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45995e+04   -3.70107e+06    7.21716e+05   -2.97935e+06   -6.79665e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09409e+02   -2.06548e+02    3.72439e+01    4.51674e-06


DD  step 13504999  vol min/aver 0.672  load imb.: force  6.7%  pme mesh/force 0.699
           Step           Time
       13505000    27010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.79983e+03    2.63223e+04    1.81684e+04    1.69221e+03   -4.18355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03694e+03    1.56857e+05    6.11850e+05   -3.51603e+04   -4.51960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46483e+04   -3.70157e+06    7.24672e+05   -2.97690e+06   -6.78877e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10677e+02   -2.05821e+02   -7.07941e+01    4.39508e-06


DD  step 13509999  vol min/aver 0.645  load imb.: force  3.3%  pme mesh/force 0.609
           Step           Time
       13510000    27020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61556e+03    2.66229e+04    1.81740e+04    1.60638e+03   -4.19085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18433e+03    1.57204e+05    6.12078e+05   -3.51577e+04   -4.52016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48782e+04   -3.70114e+06    7.24072e+05   -2.97707e+06   -6.77968e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10419e+02   -2.05791e+02    9.78807e+00    4.52151e-06


DD  step 13514999  vol min/aver 0.666  load imb.: force  3.8%  pme mesh/force 0.622
           Step           Time
       13515000    27030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55613e+03    2.61815e+04    1.82388e+04    1.65455e+03   -4.19230e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97467e+03    1.57418e+05    6.12967e+05   -3.52605e+04   -4.52064e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48430e+04   -3.70126e+06    7.22801e+05   -2.97846e+06   -6.77161e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09874e+02   -2.06994e+02    1.90760e+01    4.39508e-06


DD  step 13519999  vol min/aver 0.700  load imb.: force  3.6%  pme mesh/force 0.606
           Step           Time
       13520000    27040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52011e+03    2.63513e+04    1.82954e+04    1.67825e+03   -4.13659e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01277e+03    1.56650e+05    6.11858e+05   -3.51855e+04   -4.51934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48808e+04   -3.70141e+06    7.23289e+05   -2.97812e+06   -6.76266e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10084e+02   -2.06115e+02   -3.81825e+01    4.40007e-06


DD  step 13524999  vol min/aver 0.676  load imb.: force  4.1%  pme mesh/force 0.634
           Step           Time
       13525000    27050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60033e+03    2.63702e+04    1.78900e+04    1.51113e+03   -4.13211e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20767e+03    1.57071e+05    6.12790e+05   -3.51743e+04   -4.51838e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49127e+04   -3.69933e+06    7.21919e+05   -2.97741e+06   -6.75437e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09497e+02   -2.05984e+02   -3.47258e+00    4.47414e-06


DD  step 13529999  vol min/aver 0.671  load imb.: force  4.0%  pme mesh/force 0.603
           Step           Time
       13530000    27060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59332e+03    2.67786e+04    1.82067e+04    1.53017e+03   -4.20403e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30073e+03    1.55831e+05    6.10213e+05   -3.51217e+04   -4.51381e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50917e+04   -3.69759e+06    7.23148e+05   -2.97444e+06   -6.74557e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10023e+02   -2.05370e+02   -4.10885e+01    4.47955e-06


DD  step 13534999  vol min/aver 0.692  load imb.: force  6.0%  pme mesh/force 0.640
           Step           Time
       13535000    27070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71180e+03    2.62377e+04    1.82013e+04    1.57311e+03   -4.25442e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21827e+03    1.56335e+05    6.13169e+05   -3.51753e+04   -4.52043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48176e+04   -3.70159e+06    7.23407e+05   -2.97819e+06   -6.73783e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10135e+02   -2.05996e+02   -1.01619e+01    4.61256e-06


DD  step 13539999  vol min/aver 0.674  load imb.: force  3.9%  pme mesh/force 0.623
           Step           Time
       13540000    27080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67432e+03    2.65221e+04    1.81978e+04    1.57206e+03   -4.09770e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10986e+03    1.56326e+05    6.11160e+05   -3.51764e+04   -4.51703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48850e+04   -3.69986e+06    7.25558e+05   -2.97430e+06   -6.72952e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11056e+02   -2.06009e+02   -1.05556e+01    4.34968e-06


DD  step 13544999  vol min/aver 0.701  load imb.: force  6.7%  pme mesh/force 0.683
           Step           Time
       13545000    27090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63891e+03    2.62793e+04    1.82074e+04    1.69133e+03   -4.23383e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14962e+03    1.56768e+05    6.13676e+05   -3.52180e+04   -4.52080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49828e+04   -3.70086e+06    7.25184e+05   -2.97567e+06   -6.72020e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10896e+02   -2.06497e+02    5.26530e+01    4.40137e-06


DD  step 13549999  vol min/aver 0.679  load imb.: force  5.3%  pme mesh/force 0.643
           Step           Time
       13550000    27100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49048e+03    2.66618e+04    1.79667e+04    1.57199e+03   -4.14120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11012e+03    1.57228e+05    6.14233e+05   -3.52063e+04   -4.52225e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49225e+04   -3.70142e+06    7.21426e+05   -2.97999e+06   -6.71155e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09285e+02   -2.06359e+02    7.72577e+00    4.32586e-06


DD  step 13554999  vol min/aver 0.672  load imb.: force  4.1%  pme mesh/force 0.615
           Step           Time
       13555000    27110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50968e+03    2.62963e+04    1.80886e+04    1.64252e+03   -4.13310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.29764e+03    1.57054e+05    6.11149e+05   -3.51504e+04   -4.51592e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50829e+04   -3.69808e+06    7.21308e+05   -2.97677e+06   -6.70304e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09234e+02   -2.05705e+02   -1.66008e+01    4.26005e-06


DD  step 13559999  vol min/aver 0.694  load imb.: force  3.3%  pme mesh/force 0.612
           Step           Time
       13560000    27120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62319e+03    2.65238e+04    1.80646e+04    1.52998e+03   -4.24448e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06701e+03    1.56600e+05    6.12818e+05   -3.51828e+04   -4.52045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48967e+04   -3.70175e+06    7.22958e+05   -2.97879e+06   -6.69554e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09942e+02   -2.06084e+02   -1.77040e+01    4.41334e-06


DD  step 13564999  vol min/aver 0.698  load imb.: force  3.8%  pme mesh/force 0.629
           Step           Time
       13565000    27130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54621e+03    2.66534e+04    1.80790e+04    1.55634e+03   -4.27607e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11793e+03    1.56479e+05    6.14522e+05   -3.51311e+04   -4.52014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49230e+04   -3.69968e+06    7.22658e+05   -2.97702e+06   -6.68674e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09813e+02   -2.05480e+02    1.13328e+01    4.52154e-06


DD  step 13569999  vol min/aver 0.651  load imb.: force  4.0%  pme mesh/force 0.627
           Step           Time
       13570000    27140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36671e+03    2.61775e+04    1.81039e+04    1.65324e+03   -4.33650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91109e+03    1.56774e+05    6.10962e+05   -3.52127e+04   -4.52091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49431e+04   -3.70456e+06    7.20240e+05   -2.98432e+06   -6.67816e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08776e+02   -2.06434e+02   -6.58894e+01    4.45710e-06


DD  step 13574999  vol min/aver 0.661  load imb.: force  4.9%  pme mesh/force 0.634
           Step           Time
       13575000    27150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60139e+03    2.66708e+04    1.79680e+04    1.62105e+03   -4.18802e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14440e+03    1.56429e+05    6.14604e+05   -3.51670e+04   -4.52046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48528e+04   -3.69992e+06    7.20098e+05   -2.97983e+06   -6.66933e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08716e+02   -2.05899e+02    2.74145e+01    4.30527e-06


DD  step 13579999  vol min/aver 0.649  load imb.: force  3.7%  pme mesh/force 0.621
           Step           Time
       13580000    27160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.78996e+03    2.64003e+04    1.78051e+04    1.56103e+03   -4.08105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08867e+03    1.56145e+05    6.14230e+05   -3.51310e+04   -4.52314e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47860e+04   -3.70355e+06    7.21998e+05   -2.98155e+06   -6.66118e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09531e+02   -2.05479e+02   -4.55248e+01    4.48999e-06


DD  step 13584999  vol min/aver 0.663  load imb.: force  7.0%  pme mesh/force 0.632
           Step           Time
       13585000    27170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62917e+03    2.63368e+04    1.81492e+04    1.63917e+03   -4.21918e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16900e+03    1.56673e+05    6.14549e+05   -3.52131e+04   -4.52075e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47368e+04   -3.70030e+06    7.22571e+05   -2.97773e+06   -6.65210e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09776e+02   -2.06439e+02    5.06186e+01    4.47611e-06


DD  step 13589999  vol min/aver 0.673  load imb.: force  4.3%  pme mesh/force 0.622
           Step           Time
       13590000    27180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48887e+03    2.67959e+04    1.81355e+04    1.70290e+03   -4.16038e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08196e+03    1.56320e+05    6.10763e+05   -3.51551e+04   -4.51480e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51167e+04   -3.69771e+06    7.23258e+05   -2.97446e+06   -6.64410e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10070e+02   -2.05760e+02   -3.47809e+01    4.56482e-06


DD  step 13594999  vol min/aver 0.670  load imb.: force  4.5%  pme mesh/force 0.635
           Step           Time
       13595000    27190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44213e+03    2.65306e+04    1.81007e+04    1.65604e+03   -4.15558e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09630e+03    1.56833e+05    6.12196e+05   -3.51784e+04   -4.51917e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47012e+04   -3.70094e+06    7.27376e+05   -2.97357e+06   -6.63601e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11836e+02   -2.06033e+02    2.30378e+01    4.44721e-06


DD  step 13599999  vol min/aver 0.670  load imb.: force  4.1%  pme mesh/force 0.621
           Step           Time
       13600000    27200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58979e+03    2.57278e+04    1.80379e+04    1.55887e+03   -4.17106e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22523e+03    1.56437e+05    6.11031e+05   -3.51616e+04   -4.51827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49115e+04   -3.70208e+06    7.21110e+05   -2.98097e+06   -6.62774e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09149e+02   -2.05837e+02   -5.13744e+01    4.27607e-06


DD  step 13604999  vol min/aver 0.661  load imb.: force  3.8%  pme mesh/force 0.618
           Step           Time
       13605000    27210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69337e+03    2.63471e+04    1.80183e+04    1.58403e+03   -4.27329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19986e+03    1.56396e+05    6.14223e+05   -3.52198e+04   -4.52288e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43572e+04   -3.70355e+06    7.23601e+05   -2.97995e+06   -6.61850e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10217e+02   -2.06517e+02    2.70072e+01    4.34002e-06


DD  step 13609999  vol min/aver 0.644  load imb.: force  4.2%  pme mesh/force 0.618
           Step           Time
       13610000    27220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39748e+03    2.66556e+04    1.80855e+04    1.55321e+03   -4.27859e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21039e+03    1.56791e+05    6.13929e+05   -3.52084e+04   -4.52317e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50180e+04   -3.70302e+06    7.22238e+05   -2.98078e+06   -6.61002e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09633e+02   -2.06383e+02    1.19383e+01    4.39129e-06


DD  step 13614999  vol min/aver 0.651  load imb.: force  5.0%  pme mesh/force 0.634
           Step           Time
       13615000    27230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.95490e+03    2.64038e+04    1.82849e+04    1.63693e+03   -4.02101e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30285e+03    1.56736e+05    6.15191e+05   -3.51497e+04   -4.52363e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50234e+04   -3.70227e+06    7.22890e+05   -2.97938e+06   -6.60220e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09913e+02   -2.05697e+02    6.43537e+01    4.37823e-06


DD  step 13619999  vol min/aver 0.618  load imb.: force  3.3%  pme mesh/force 0.615
           Step           Time
       13620000    27240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.98378e+03    2.64565e+04    1.82312e+04    1.62663e+03   -4.20424e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15287e+03    1.55953e+05    6.13337e+05   -3.51780e+04   -4.51755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52782e+04   -3.69791e+06    7.20167e+05   -2.97775e+06   -6.59254e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08745e+02   -2.06028e+02   -1.23079e+01    4.36377e-06


DD  step 13624999  vol min/aver 0.653  load imb.: force  6.7%  pme mesh/force 0.700
           Step           Time
       13625000    27250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31731e+03    2.65435e+04    1.83403e+04    1.65968e+03   -4.23039e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24667e+03    1.56528e+05    6.14674e+05   -3.51875e+04   -4.52206e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48697e+04   -3.70130e+06    7.23637e+05   -2.97766e+06   -6.58455e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10233e+02   -2.06139e+02    2.69267e+01    4.42365e-06

Writing checkpoint, step 13629150 at Tue Jan 31 22:55:39 2023



DD  step 13629999  vol min/aver 0.665  load imb.: force  3.6%  pme mesh/force 0.624
           Step           Time
       13630000    27260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57182e+03    2.63627e+04    1.81232e+04    1.67626e+03   -4.18412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22804e+03    1.56595e+05    6.14668e+05   -3.51890e+04   -4.52086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45722e+04   -3.70043e+06    7.22029e+05   -2.97840e+06   -6.57602e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09544e+02   -2.06157e+02    8.29303e+01    4.45712e-06


DD  step 13634999  vol min/aver 0.662  load imb.: force  5.1%  pme mesh/force 0.631
           Step           Time
       13635000    27270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35817e+03    2.64796e+04    1.80723e+04    1.56107e+03   -4.28577e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28910e+03    1.56478e+05    6.11631e+05   -3.51501e+04   -4.51902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50040e+04   -3.70159e+06    7.22650e+05   -2.97894e+06   -6.56800e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09810e+02   -2.05702e+02   -2.01904e+01    4.36732e-06


DD  step 13639999  vol min/aver 0.666  load imb.: force  4.3%  pme mesh/force 0.623
           Step           Time
       13640000    27280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37036e+03    2.63753e+04    1.80566e+04    1.61702e+03   -4.23171e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24010e+03    1.56001e+05    6.09173e+05   -3.51359e+04   -4.51465e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51214e+04   -3.70006e+06    7.20521e+05   -2.97954e+06   -6.55932e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08897e+02   -2.05536e+02   -9.82281e+01    4.37860e-06


DD  step 13644999  vol min/aver 0.653  load imb.: force  4.2%  pme mesh/force 0.621
           Step           Time
       13645000    27290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50751e+03    2.62424e+04    1.80703e+04    1.72533e+03   -4.25221e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14956e+03    1.56893e+05    6.11671e+05   -3.51343e+04   -4.52010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49225e+04   -3.70231e+06    7.23292e+05   -2.97901e+06   -6.55087e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10085e+02   -2.05517e+02   -6.10363e+01    4.40960e-06


DD  step 13649999  vol min/aver 0.656  load imb.: force  5.7%  pme mesh/force 0.658
           Step           Time
       13650000    27300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46478e+03    2.61662e+04    1.80445e+04    1.60330e+03   -4.11770e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22322e+03    1.56831e+05    6.14771e+05   -3.51446e+04   -4.52130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48586e+04   -3.70060e+06    7.21799e+05   -2.97880e+06   -6.54254e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09445e+02   -2.05638e+02    1.00518e+01    4.51052e-06


DD  step 13654999  vol min/aver 0.632  load imb.: force  4.0%  pme mesh/force 0.649
           Step           Time
       13655000    27310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30476e+03    2.64278e+04    1.80894e+04    1.62429e+03   -4.19074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15052e+03    1.56870e+05    6.13220e+05   -3.51691e+04   -4.52051e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49812e+04   -3.70120e+06    7.21116e+05   -2.98008e+06   -6.53366e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09152e+02   -2.05924e+02   -1.44331e+01    4.40203e-06


DD  step 13659999  vol min/aver 0.642  load imb.: force  6.6%  pme mesh/force 0.640
           Step           Time
       13660000    27320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57816e+03    2.64238e+04    1.82786e+04    1.62790e+03   -4.16308e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28181e+03    1.55925e+05    6.12880e+05   -3.51691e+04   -4.51754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46860e+04   -3.69919e+06    7.24523e+05   -2.97466e+06   -6.52544e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10613e+02   -2.05924e+02    2.06706e+01    4.44790e-06


DD  step 13664999  vol min/aver 0.659  load imb.: force  4.1%  pme mesh/force 0.614
           Step           Time
       13665000    27330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.68982e+03    2.62049e+04    1.81635e+04    1.59272e+03   -4.24349e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22605e+03    1.56925e+05    6.15314e+05   -3.51558e+04   -4.52263e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48590e+04   -3.70105e+06    7.23725e+05   -2.97733e+06   -6.51709e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10271e+02   -2.05769e+02    2.45603e+01    4.44510e-06


DD  step 13669999  vol min/aver 0.637  load imb.: force  4.2%  pme mesh/force 0.618
           Step           Time
       13670000    27340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.77922e+03    2.69185e+04    1.83147e+04    1.63412e+03   -4.32487e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20894e+03    1.56254e+05    6.13083e+05   -3.51452e+04   -4.51816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46463e+04   -3.69879e+06    7.23232e+05   -2.97556e+06   -6.50874e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10059e+02   -2.05644e+02   -2.52285e+01    4.38286e-06


DD  step 13674999  vol min/aver 0.638  load imb.: force  5.0%  pme mesh/force 0.636
           Step           Time
       13675000    27350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.92183e+03    2.65543e+04    1.81127e+04    1.73261e+03   -4.13919e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13530e+03    1.55806e+05    6.12671e+05   -3.51781e+04   -4.51746e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50236e+04   -3.69882e+06    7.25600e+05   -2.97322e+06   -6.50020e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11075e+02   -2.06030e+02   -6.96220e+00    4.38867e-06


DD  step 13679999  vol min/aver 0.591  load imb.: force  5.2%  pme mesh/force 0.653
           Step           Time
       13680000    27360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.76057e+03    2.69157e+04    1.80836e+04    1.57496e+03   -4.20526e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07018e+03    1.56491e+05    6.15671e+05   -3.52439e+04   -4.52104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50135e+04   -3.69891e+06    7.23119e+05   -2.97579e+06   -6.49146e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10011e+02   -2.06800e+02    1.03692e+02    4.38115e-06


DD  step 13684999  vol min/aver 0.664  load imb.: force  4.1%  pme mesh/force 0.624
           Step           Time
       13685000    27370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50287e+03    2.65314e+04    1.79706e+04    1.58113e+03   -4.23688e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.22597e+03    1.56476e+05    6.10865e+05   -3.51855e+04   -4.51852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46872e+04   -3.70211e+06    7.24676e+05   -2.97743e+06   -6.48331e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10678e+02   -2.06115e+02   -1.19120e+01    4.42411e-06


DD  step 13689999  vol min/aver 0.684  load imb.: force  4.3%  pme mesh/force 0.618
           Step           Time
       13690000    27380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54897e+03    2.63446e+04    1.81580e+04    1.59200e+03   -4.20890e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15601e+03    1.56562e+05    6.10012e+05   -3.51570e+04   -4.51346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.52173e+04   -3.69724e+06    7.23192e+05   -2.97405e+06   -6.47460e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10042e+02   -2.05782e+02   -2.26552e+01    4.44162e-06


DD  step 13694999  vol min/aver 0.681  load imb.: force  4.7%  pme mesh/force 0.634
           Step           Time
       13695000    27390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65299e+03    2.64597e+04    1.81688e+04    1.59250e+03   -4.16452e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04845e+03    1.55961e+05    6.10317e+05   -3.52190e+04   -4.51832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49189e+04   -3.70259e+06    7.22222e+05   -2.98037e+06   -6.46568e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09626e+02   -2.06507e+02   -5.19627e+01    4.41179e-06


DD  step 13699999  vol min/aver 0.659  load imb.: force  5.0%  pme mesh/force 0.643
           Step           Time
       13700000    27400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56843e+03    2.63730e+04    1.80420e+04    1.56076e+03   -4.27324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23752e+03    1.56334e+05    6.14702e+05   -3.52017e+04   -4.52093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48214e+04   -3.70076e+06    7.22599e+05   -2.97816e+06   -6.45773e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09788e+02   -2.06306e+02    4.10970e+01    4.41673e-06


DD  step 13704999  vol min/aver 0.658  load imb.: force  4.1%  pme mesh/force 0.615
           Step           Time
       13705000    27410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44708e+03    2.65600e+04    1.80903e+04    1.59459e+03   -4.13945e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.37555e+03    1.56510e+05    6.11350e+05   -3.51783e+04   -4.51555e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49995e+04   -3.69794e+06    7.22168e+05   -2.97577e+06   -6.44853e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09603e+02   -2.06031e+02    1.63435e+01    4.49302e-06


DD  step 13709999  vol min/aver 0.631  load imb.: force  6.0%  pme mesh/force 0.681
           Step           Time
       13710000    27420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.82869e+03    2.66246e+04    1.82937e+04    1.65850e+03   -4.26743e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07114e+03    1.56389e+05    6.15548e+05   -3.51962e+04   -4.52219e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49469e+04   -3.70029e+06    7.24659e+05   -2.97563e+06   -6.44033e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10671e+02   -2.06241e+02    9.61724e+01    4.49798e-06


DD  step 13714999  vol min/aver 0.676  load imb.: force  3.8%  pme mesh/force 0.628
           Step           Time
       13715000    27430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31838e+03    2.67875e+04    1.83247e+04    1.59811e+03   -4.20317e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.35356e+03    1.56506e+05    6.16561e+05   -3.51795e+04   -4.52472e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47815e+04   -3.70187e+06    7.23325e+05   -2.97854e+06   -6.43151e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10099e+02   -2.06046e+02    8.30177e+01    4.35930e-06


DD  step 13719999  vol min/aver 0.659  load imb.: force  4.2%  pme mesh/force 0.627
           Step           Time
       13720000    27440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74866e+03    2.68184e+04    1.80371e+04    1.57917e+03   -4.14518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21499e+03    1.56154e+05    6.13641e+05   -3.51803e+04   -4.51953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49628e+04   -3.69970e+06    7.23886e+05   -2.97581e+06   -6.42301e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10340e+02   -2.06055e+02    3.61031e+01    4.46552e-06


DD  step 13724999  vol min/aver 0.669  load imb.: force  4.5%  pme mesh/force 0.627
           Step           Time
       13725000    27450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.00333e+04    2.62907e+04    1.80349e+04    1.58092e+03   -4.23357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06240e+03    1.56318e+05    6.12533e+05   -3.51866e+04   -4.51868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49421e+04   -3.70031e+06    7.20518e+05   -2.97979e+06   -6.41441e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08896e+02   -2.06128e+02   -5.83583e+01    4.42203e-06


DD  step 13729999  vol min/aver 0.645  load imb.: force  3.4%  pme mesh/force 0.622
           Step           Time
       13730000    27460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55540e+03    2.63889e+04    1.80713e+04    1.58775e+03   -4.24959e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08725e+03    1.56530e+05    6.12544e+05   -3.52054e+04   -4.51978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49754e+04   -3.70149e+06    7.23105e+05   -2.97839e+06   -6.40592e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10005e+02   -2.06349e+02   -5.49811e+00    4.52888e-06


DD  step 13734999  vol min/aver 0.640  load imb.: force  4.3%  pme mesh/force 0.629
           Step           Time
       13735000    27470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60785e+03    2.67804e+04    1.81059e+04    1.54899e+03   -4.14978e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11074e+03    1.55883e+05    6.12423e+05   -3.51851e+04   -4.52206e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46293e+04   -3.70430e+06    7.22887e+05   -2.98142e+06   -6.39744e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09912e+02   -2.06111e+02   -6.03290e+01    4.43526e-06


DD  step 13739999  vol min/aver 0.645  load imb.: force  4.2%  pme mesh/force 0.626
           Step           Time
       13740000    27480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30776e+03    2.69263e+04    1.79780e+04    1.64728e+03   -4.13552e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21032e+03    1.56403e+05    6.11782e+05   -3.51383e+04   -4.51617e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50976e+04   -3.69809e+06    7.23476e+05   -2.97461e+06   -6.38938e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10164e+02   -2.05563e+02    3.19284e+01    4.52397e-06


DD  step 13744999  vol min/aver 0.640  load imb.: force  5.3%  pme mesh/force 0.642
           Step           Time
       13745000    27490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43834e+03    2.63590e+04    1.80226e+04    1.60760e+03   -4.27264e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16272e+03    1.56566e+05    6.12799e+05   -3.51771e+04   -4.52069e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47669e+04   -3.70242e+06    7.22896e+05   -2.97952e+06   -6.38099e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09915e+02   -2.06017e+02   -9.07822e+00    4.46374e-06


DD  step 13749999  vol min/aver 0.647  load imb.: force  3.9%  pme mesh/force 0.641
           Step           Time
       13750000    27500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54630e+03    2.68870e+04    1.81387e+04    1.56339e+03   -4.19656e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16288e+03    1.56293e+05    6.11981e+05   -3.51478e+04   -4.51431e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51732e+04   -3.69591e+06    7.25473e+05   -2.97044e+06   -6.37235e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11020e+02   -2.05675e+02   -5.90710e+00    4.53878e-06


DD  step 13754999  vol min/aver 0.624  load imb.: force  4.7%  pme mesh/force 0.629
           Step           Time
       13755000    27510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67472e+03    2.66979e+04    1.78418e+04    1.64007e+03   -4.09117e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06547e+03    1.56591e+05    6.13706e+05   -3.51352e+04   -4.51782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49854e+04   -3.69785e+06    7.22447e+05   -2.97540e+06   -6.36332e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09723e+02   -2.05528e+02    5.68713e+00    4.57472e-06


DD  step 13759999  vol min/aver 0.661  load imb.: force  3.5%  pme mesh/force 0.622
           Step           Time
       13760000    27520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.84031e+03    2.65635e+04    1.80628e+04    1.61063e+03   -4.31720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10038e+03    1.56911e+05    6.13792e+05   -3.51516e+04   -4.51845e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50638e+04   -3.69798e+06    7.22207e+05   -2.97577e+06   -6.35506e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09620e+02   -2.05719e+02   -1.24890e+01    4.47284e-06


DD  step 13764999  vol min/aver 0.650  load imb.: force  6.2%  pme mesh/force 0.659
           Step           Time
       13765000    27530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59378e+03    2.66565e+04    1.81654e+04    1.65205e+03   -4.28589e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16519e+03    1.56694e+05    6.07876e+05   -3.51624e+04   -4.51709e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47715e+04   -3.70296e+06    7.23329e+05   -2.97963e+06   -6.34648e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10101e+02   -2.05846e+02   -1.37318e+02    4.45603e-06


DD  step 13769999  vol min/aver 0.660  load imb.: force  3.8%  pme mesh/force 0.620
           Step           Time
       13770000    27540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31677e+03    2.64314e+04    1.81904e+04    1.59960e+03   -4.32745e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.30643e+03    1.56831e+05    6.14520e+05   -3.52127e+04   -4.52404e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49564e+04   -3.70343e+06    7.23892e+05   -2.97954e+06   -6.33842e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10342e+02   -2.06434e+02    4.41463e+01    4.49413e-06


DD  step 13774999  vol min/aver 0.623  load imb.: force  4.1%  pme mesh/force 0.638
           Step           Time
       13775000    27550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46377e+03    2.66782e+04    1.82257e+04    1.60699e+03   -4.29529e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09459e+03    1.56765e+05    6.11909e+05   -3.51194e+04   -4.51224e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50909e+04   -3.69382e+06    7.21396e+05   -2.97243e+06   -6.33001e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09272e+02   -2.05343e+02    1.16681e+01    4.40524e-06


DD  step 13779999  vol min/aver 0.628  load imb.: force  3.8%  pme mesh/force 0.617
           Step           Time
       13780000    27560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52947e+03    2.67904e+04    1.79049e+04    1.66232e+03   -4.11177e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14031e+03    1.56571e+05    6.17010e+05   -3.52512e+04   -4.52447e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47994e+04   -3.70142e+06    7.24177e+05   -2.97724e+06   -6.32104e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10464e+02   -2.06885e+02    8.91451e+01    4.48352e-06


DD  step 13784999  vol min/aver 0.644  load imb.: force  4.7%  pme mesh/force 0.625
           Step           Time
       13785000    27570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65779e+03    2.67239e+04    1.79599e+04    1.68519e+03   -4.24112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06187e+03    1.56169e+05    6.11906e+05   -3.51940e+04   -4.51437e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47322e+04   -3.69691e+06    7.22381e+05   -2.97453e+06   -6.31214e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09695e+02   -2.06215e+02   -1.81344e+01    4.52739e-06


DD  step 13789999  vol min/aver 0.654  load imb.: force  4.2%  pme mesh/force 0.635
           Step           Time
       13790000    27580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32131e+03    2.65667e+04    1.81268e+04    1.61391e+03   -4.05368e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14121e+03    1.56802e+05    6.13106e+05   -3.52180e+04   -4.52003e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50700e+04   -3.70055e+06    7.23585e+05   -2.97697e+06   -6.30378e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10211e+02   -2.06496e+02    3.58401e+01    4.51778e-06


DD  step 13794999  vol min/aver 0.633  load imb.: force  4.5%  pme mesh/force 0.623
           Step           Time
       13795000    27590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37177e+03    2.67050e+04    1.80646e+04    1.65780e+03   -4.18553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05830e+03    1.57249e+05    6.16665e+05   -3.52423e+04   -4.52591e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49459e+04   -3.70262e+06    7.24997e+05   -2.97763e+06   -6.29523e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10816e+02   -2.06781e+02    1.15122e+02    4.46182e-06


DD  step 13799999  vol min/aver 0.629  load imb.: force  3.9%  pme mesh/force 0.607
           Step           Time
       13800000    27600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61881e+03    2.68698e+04    1.81972e+04    1.68512e+03   -4.32487e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14936e+03    1.56512e+05    6.09791e+05   -3.51641e+04   -4.51192e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49845e+04   -3.69560e+06    7.24534e+05   -2.97106e+06   -6.28698e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10618e+02   -2.05865e+02   -4.95322e+00    4.45249e-06


DD  step 13804999  vol min/aver 0.623  load imb.: force  4.2%  pme mesh/force 0.619
           Step           Time
       13805000    27610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53069e+03    2.64819e+04    1.82602e+04    1.56078e+03   -4.25828e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17497e+03    1.56648e+05    6.13962e+05   -3.51656e+04   -4.51868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51106e+04   -3.69838e+06    7.23870e+05   -2.97451e+06   -6.27785e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10333e+02   -2.05883e+02    6.25487e+01    4.49018e-06


DD  step 13809999  vol min/aver 0.649  load imb.: force  4.6%  pme mesh/force 0.609
           Step           Time
       13810000    27620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34336e+03    2.63881e+04    1.79512e+04    1.48197e+03   -4.29494e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07291e+03    1.56649e+05    6.15347e+05   -3.51215e+04   -4.52247e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49025e+04   -3.70175e+06    7.20925e+05   -2.98083e+06   -6.26963e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09070e+02   -2.05368e+02    1.63131e+01    4.43664e-06


DD  step 13814999  vol min/aver 0.658  load imb.: force  4.4%  pme mesh/force 0.635
           Step           Time
       13815000    27630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74480e+03    2.62218e+04    1.80874e+04    1.72256e+03   -4.25790e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11293e+03    1.56742e+05    6.12468e+05   -3.51195e+04   -4.51617e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47470e+04   -3.69770e+06    7.22076e+05   -2.97563e+06   -6.26048e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09564e+02   -2.05344e+02    2.77679e+01    4.50761e-06


DD  step 13819999  vol min/aver 0.635  load imb.: force  4.1%  pme mesh/force 0.616
           Step           Time
       13820000    27640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53805e+03    2.69322e+04    1.81698e+04    1.67665e+03   -4.29578e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11191e+03    1.56472e+05    6.11321e+05   -3.51050e+04   -4.51554e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48824e+04   -3.69783e+06    7.23130e+05   -2.97470e+06   -6.25207e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10016e+02   -2.05175e+02   -6.33597e+01    4.43455e-06


DD  step 13824999  vol min/aver 0.657  load imb.: force  4.1%  pme mesh/force 0.622
           Step           Time
       13825000    27650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.00803e+04    2.69835e+04    1.80261e+04    1.63997e+03   -4.06217e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05122e+03    1.56154e+05    6.13620e+05   -3.51986e+04   -4.52126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48811e+04   -3.70109e+06    7.26195e+05   -2.97489e+06   -6.24316e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11330e+02   -2.06269e+02    2.33130e+01    4.50052e-06


DD  step 13829999  vol min/aver 0.649  load imb.: force  5.4%  pme mesh/force 0.625
           Step           Time
       13830000    27660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51976e+03    2.66385e+04    1.78849e+04    1.60079e+03   -4.11965e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14961e+03    1.56223e+05    6.13433e+05   -3.51890e+04   -4.52163e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49116e+04   -3.70258e+06    7.22164e+05   -2.98041e+06   -6.23465e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09602e+02   -2.06157e+02    4.84064e+00    4.43940e-06


DD  step 13834999  vol min/aver 0.656  load imb.: force  4.0%  pme mesh/force 0.636
           Step           Time
       13835000    27670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71776e+03    2.65958e+04    1.80902e+04    1.67276e+03   -4.27578e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08780e+03    1.56206e+05    6.08738e+05   -3.51873e+04   -4.51459e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49489e+04   -3.69999e+06    7.24362e+05   -2.97563e+06   -6.22668e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10544e+02   -2.06137e+02   -6.99513e+01    4.56004e-06


DD  step 13839999  vol min/aver 0.646  load imb.: force  3.6%  pme mesh/force 0.625
           Step           Time
       13840000    27680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52957e+03    2.65762e+04    1.83003e+04    1.60588e+03   -4.18909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19981e+03    1.56058e+05    6.12283e+05   -3.51466e+04   -4.51842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46191e+04   -3.70058e+06    7.26516e+05   -2.97406e+06   -6.21809e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11467e+02   -2.05661e+02   -3.71391e+01    4.56564e-06


DD  step 13844999  vol min/aver 0.653  load imb.: force  4.0%  pme mesh/force 0.610
           Step           Time
       13845000    27690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53453e+03    2.61831e+04    1.80585e+04    1.71304e+03   -4.17975e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12697e+03    1.56834e+05    6.14745e+05   -3.51952e+04   -4.52226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50476e+04   -3.70139e+06    7.25342e+05   -2.97605e+06   -6.20944e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10964e+02   -2.06229e+02    7.05130e+00    4.34196e-06


DD  step 13849999  vol min/aver 0.682  load imb.: force  5.9%  pme mesh/force 0.663
           Step           Time
       13850000    27700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62912e+03    2.61697e+04    1.81310e+04    1.65939e+03   -4.22982e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13991e+03    1.56362e+05    6.10080e+05   -3.51338e+04   -4.51249e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50593e+04   -3.69663e+06    7.22536e+05   -2.97409e+06   -6.20051e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09761e+02   -2.05511e+02   -6.67659e+01    4.46323e-06


DD  step 13854999  vol min/aver 0.681  load imb.: force  4.3%  pme mesh/force 0.630
           Step           Time
       13855000    27710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71519e+03    2.69454e+04    1.80143e+04    1.58765e+03   -4.25339e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18037e+03    1.55679e+05    6.10257e+05   -3.51465e+04   -4.51547e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47354e+04   -3.69975e+06    7.24358e+05   -2.97539e+06   -6.19210e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10542e+02   -2.05659e+02   -5.07788e+01    4.50769e-06


DD  step 13859999  vol min/aver 0.673  load imb.: force  3.7%  pme mesh/force 0.598
           Step           Time
       13860000    27720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.70733e+03    2.68090e+04    1.78360e+04    1.65951e+03   -4.13034e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18410e+03    1.56335e+05    6.12656e+05   -3.51642e+04   -4.51614e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50708e+04   -3.69718e+06    7.22312e+05   -2.97487e+06   -6.18312e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09665e+02   -2.05867e+02    1.14330e+01    4.49570e-06


DD  step 13864999  vol min/aver 0.634  load imb.: force  4.1%  pme mesh/force 0.617
           Step           Time
       13865000    27730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41831e+03    2.64235e+04    1.81224e+04    1.63021e+03   -4.22046e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15459e+03    1.56613e+05    6.12569e+05   -3.51456e+04   -4.52285e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51486e+04   -3.70414e+06    7.23343e+05   -2.98080e+06   -6.17510e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10107e+02   -2.05649e+02   -2.55503e+01    4.61137e-06

Writing checkpoint, step 13868150 at Tue Jan 31 23:10:39 2023



DD  step 13869999  vol min/aver 0.654  load imb.: force  4.0%  pme mesh/force 0.618
           Step           Time
       13870000    27740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.71783e+03    2.65146e+04    1.80278e+04    1.70638e+03   -4.26132e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.23346e+03    1.55820e+05    6.11906e+05   -3.51695e+04   -4.51864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48793e+04   -3.70127e+06    7.23100e+05   -2.97817e+06   -6.16636e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10003e+02   -2.05928e+02    1.32434e+00    4.30913e-06


DD  step 13874999  vol min/aver 0.633  load imb.: force  4.0%  pme mesh/force 0.621
           Step           Time
       13875000    27750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42856e+03    2.68663e+04    1.79721e+04    1.63436e+03   -4.26664e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12841e+03    1.56201e+05    6.10317e+05   -3.50930e+04   -4.51105e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49911e+04   -3.69487e+06    7.21474e+05   -2.97340e+06   -6.15765e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09306e+02   -2.05035e+02   -6.63211e+01    4.48211e-06


DD  step 13879999  vol min/aver 0.639  load imb.: force  4.9%  pme mesh/force 0.620
           Step           Time
       13880000    27760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67492e+03    2.70393e+04    1.79980e+04    1.53268e+03   -4.26466e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00986e+03    1.55814e+05    6.11529e+05   -3.51916e+04   -4.51734e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47868e+04   -3.70042e+06    7.22214e+05   -2.97820e+06   -6.14899e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09623e+02   -2.06187e+02   -5.09132e+01    4.48687e-06


DD  step 13884999  vol min/aver 0.654  load imb.: force  4.1%  pme mesh/force 0.617
           Step           Time
       13885000    27770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61949e+03    2.68289e+04    1.81052e+04    1.57265e+03   -4.13549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19072e+03    1.56133e+05    6.12374e+05   -3.51890e+04   -4.51607e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47530e+04   -3.69781e+06    7.24372e+05   -2.97344e+06   -6.14041e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10548e+02   -2.06156e+02    8.23605e+00    4.50233e-06


DD  step 13889999  vol min/aver 0.677  load imb.: force  4.9%  pme mesh/force 0.663
           Step           Time
       13890000    27780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.69688e+03    2.66421e+04    1.82014e+04    1.71271e+03   -4.23305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20522e+03    1.55512e+05    6.12696e+05   -3.51934e+04   -4.51893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47864e+04   -3.70091e+06    7.23387e+05   -2.97752e+06   -6.13230e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10126e+02   -2.06208e+02    3.44714e+00    4.46936e-06


DD  step 13894999  vol min/aver 0.652  load imb.: force  6.0%  pme mesh/force 0.666
           Step           Time
       13895000    27790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.01080e+04    2.65863e+04    1.81015e+04    1.54350e+03   -4.24301e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18976e+03    1.56216e+05    6.10812e+05   -3.51950e+04   -4.51660e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49863e+04   -3.69949e+06    7.22888e+05   -2.97660e+06   -6.12306e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09912e+02   -2.06227e+02   -5.45412e+01    4.51214e-06


DD  step 13899999  vol min/aver 0.666  load imb.: force  4.5%  pme mesh/force 0.629
           Step           Time
       13900000    27800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48131e+03    2.68729e+04    1.80465e+04    1.63063e+03   -4.18348e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.20135e+03    1.56001e+05    6.11859e+05   -3.51316e+04   -4.51615e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50167e+04   -3.69836e+06    7.23195e+05   -2.97516e+06   -6.11474e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10044e+02   -2.05485e+02   -1.40908e+01    4.51027e-06


DD  step 13904999  vol min/aver 0.648  load imb.: force  3.8%  pme mesh/force 0.624
           Step           Time
       13905000    27810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66596e+03    2.65591e+04    1.81825e+04    1.57910e+03   -4.31212e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14053e+03    1.55825e+05    6.12990e+05   -3.51238e+04   -4.51872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50507e+04   -3.70016e+06    7.21583e+05   -2.97858e+06   -6.10638e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09352e+02   -2.05394e+02   -2.23280e+01    4.52535e-06


DD  step 13909999  vol min/aver 0.643  load imb.: force  4.5%  pme mesh/force 0.615
           Step           Time
       13910000    27820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45231e+03    2.64573e+04    1.79683e+04    1.55259e+03   -4.16410e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.24348e+03    1.56057e+05    6.07826e+05   -3.51443e+04   -4.51469e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48034e+04   -3.70164e+06    7.22257e+05   -2.97938e+06   -6.09825e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09641e+02   -2.05634e+02   -1.23004e+02    4.46293e-06


DD  step 13914999  vol min/aver 0.666  load imb.: force  6.0%  pme mesh/force 0.644
           Step           Time
       13915000    27830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64997e+03    2.68864e+04    1.81480e+04    1.61083e+03   -4.13234e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07023e+03    1.55813e+05    6.11976e+05   -3.51489e+04   -4.51443e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47573e+04   -3.69680e+06    7.24503e+05   -2.97230e+06   -6.08982e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10604e+02   -2.05688e+02    1.44223e+01    4.58997e-06


DD  step 13919999  vol min/aver 0.648  load imb.: force  5.6%  pme mesh/force 0.648
           Step           Time
       13920000    27840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48036e+03    2.61491e+04    1.78911e+04    1.61556e+03   -4.13181e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21453e+03    1.56588e+05    6.14387e+05   -3.51968e+04   -4.52210e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50063e+04   -3.70210e+06    7.21392e+05   -2.98071e+06   -6.08142e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09271e+02   -2.06249e+02    1.39945e+01    4.58456e-06


DD  step 13924999  vol min/aver 0.671  load imb.: force  7.3%  pme mesh/force 0.682
           Step           Time
       13925000    27850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60169e+03    2.67642e+04    1.82408e+04    1.64736e+03   -4.31961e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.28364e+03    1.56131e+05    6.12279e+05   -3.51590e+04   -4.51690e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51172e+04   -3.69832e+06    7.22880e+05   -2.97544e+06   -6.07284e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09908e+02   -2.05806e+02    2.59964e+01    4.62370e-06


DD  step 13929999  vol min/aver 0.660  load imb.: force  4.4%  pme mesh/force 0.628
           Step           Time
       13930000    27860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.67728e+03    2.63382e+04    1.82576e+04    1.61721e+03   -4.22243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08936e+03    1.56803e+05    6.11976e+05   -3.51634e+04   -4.51448e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50115e+04   -3.69609e+06    7.23571e+05   -2.97252e+06   -6.06432e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10205e+02   -2.05858e+02    1.32486e+01    4.47038e-06


DD  step 13934999  vol min/aver 0.677  load imb.: force  4.2%  pme mesh/force 0.622
           Step           Time
       13935000    27870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.02888e+04    2.65576e+04    1.79097e+04    1.69408e+03   -4.42372e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98306e+03    1.55830e+05    6.12117e+05   -3.51758e+04   -4.51759e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46819e+04   -3.70012e+06    7.23177e+05   -2.97695e+06   -6.05594e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10036e+02   -2.06003e+02   -7.13406e+01    4.56487e-06


DD  step 13939999  vol min/aver 0.669  load imb.: force  3.4%  pme mesh/force 0.620
           Step           Time
       13940000    27880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.58887e+03    2.63714e+04    1.80343e+04    1.68579e+03   -4.14765e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08353e+03    1.56481e+05    6.14979e+05   -3.52274e+04   -4.52505e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48696e+04   -3.70433e+06    7.20939e+05   -2.98339e+06   -6.04714e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09076e+02   -2.06606e+02    4.68616e+01    4.48326e-06


DD  step 13944999  vol min/aver 0.669  load imb.: force  4.2%  pme mesh/force 0.622
           Step           Time
       13945000    27890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55743e+03    2.66607e+04    1.83114e+04    1.58881e+03   -4.24470e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03271e+03    1.56426e+05    6.11796e+05   -3.51699e+04   -4.51839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48971e+04   -3.70053e+06    7.22033e+05   -2.97850e+06   -6.03907e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09545e+02   -2.05933e+02   -5.47473e+01    4.58543e-06


DD  step 13949999  vol min/aver 0.667  load imb.: force  4.1%  pme mesh/force 0.611
           Step           Time
       13950000    27900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50481e+03    2.67329e+04    1.82129e+04    1.58877e+03   -4.21525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01332e+03    1.55961e+05    6.14549e+05   -3.51566e+04   -4.51967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48899e+04   -3.69959e+06    7.23782e+05   -2.97581e+06   -6.03102e+05
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10295e+02   -2.05778e+02    4.21334e+01    4.64262e-06

